2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

C14H13ClF2N4 — CID 62533887

IUPAC2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1CCn1ccnc1
InChIInChI=1S/C14H13ClF2N4/c1-9(15)14-19-11-3-2-10(16)12(17)13(11)21(14)7-6-20-5-4-18-8-20/h2-5,8-9H,6-7H2,1H3
InChIKeyUMHFYMDHRMJCQF-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.51
Rot. Bonds4

About 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole

2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 62533887) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID62533887
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)c(F)c2n1CCn1ccnc1
InChIInChI=1S/C14H13ClF2N4/c1-9(15)14-19-11-3-2-10(16)12(17)13(11)21(14)7-6-20-5-4-18-8-20/h2-5,8-9H,6-7H2,1H3
InChIKeyUMHFYMDHRMJCQF-UHFFFAOYSA-N
XLogP3.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533886
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
CID 79274516
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
CID 63547243

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole (CID 62533887) is 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is CC(Cl)c1nc2ccc(F)c(F)c2n1CCn1ccnc1.
What is the InChIKey of 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is UMHFYMDHRMJCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c1-9(15)14-19-11-3-2-10(16)12(17)13(11)21(14)7-6-20-5-4-18-8-20/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 310.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 62533887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).