Structural Complex
Chemical ID: A1H9I
IUPAC Name: fluoromethylcholine
Formal Charge: 1
Type: non-polymer
Physiochemical Descriptor:
Formula: C5 H13 F N O
Molecular weight: 122.161
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 8
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 fluoranylmethyl-(2-hydroxyethyl)-dimethyl-azanium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1
InChIKey InChI 1.06 PBVFROWIWWGIFK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 C[N+](C)(CF)CCO
SMILES CACTVS 3.385 C[N+](C)(CF)CCO
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[N+](C)(CCO)CF
SMILES OpenEye OEToolkits 2.0.7 C[N+](C)(CCO)CF
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL4303280
PubChem 404592
ChEBI CHEBI:757654
SureChEMBL 795679
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