ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate

C14H16ClFN2O2 — CID 64577778

IUPACethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C14H16ClFN2O2/c1-2-20-14(19)4-3-7-18-12-8-10(16)5-6-11(12)17-13(18)9-15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyRYDUFFHHUZVSBV-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate

ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate (PubChem CID 64577778) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
PubChem CID64577778
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Nameethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C14H16ClFN2O2/c1-2-20-14(19)4-3-7-18-12-8-10(16)5-6-11(12)17-13(18)9-15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyRYDUFFHHUZVSBV-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
ethyl 2-(1-ethyl-6-fluorobenzimidazol-2-yl)acetate
CID 79474955
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
CID 115323105
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate (CID 64577778) is ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate is CCOC(=O)CCCn1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate?
The InChIKey is RYDUFFHHUZVSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-2-20-14(19)4-3-7-18-12-8-10(16)5-6-11(12)17-13(18)9-15/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate?
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate has a molecular weight of 298.75 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate is sourced from PubChem (CID 64577778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).