2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole

C14H13ClF2N4 — CID 102806405

IUPAC2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H13ClF2N4/c1-7(15)14-18-10-5-4-9(16)12(17)13(10)21(14)11-6-20(3)19-8(11)2/h4-7H,1-3H3
InChIKeyBJXQUXSVSDDUCP-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.65
Rot. Bonds2

About 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole

2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole (PubChem CID 102806405) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
PubChem CID102806405
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H13ClF2N4/c1-7(15)14-18-10-5-4-9(16)12(17)13(10)21(14)11-6-20(3)19-8(11)2/h4-7H,1-3H3
InChIKeyBJXQUXSVSDDUCP-UHFFFAOYSA-N
XLogP3.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.65
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

1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
CID 63547243
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347
6-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 115471164
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole
CID 102806450
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276824
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 61075050
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylcyclohexyl)benzimidazole
CID 63545383

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole (CID 102806405) is 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole is Cc1nn(C)cc1-n1c(C(C)Cl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole?
The InChIKey is BJXQUXSVSDDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c1-7(15)14-18-10-5-4-9(16)12(17)13(10)21(14)11-6-20(3)19-8(11)2/h4-7H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole?
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole has a molecular weight of 310.74 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 102806405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).