2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole

C14H17ClF2N2 — CID 62532235

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
SMILESCC(C)C(C)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2/c1-8(2)9(3)19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyDZJYGRBKGIZVDE-UHFFFAOYSA-N
MW286.75 g/mol
LogP4.31
Rot. Bonds4

About 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole (PubChem CID 62532235) has the molecular formula C14H17ClF2N2 and a molecular weight of 286.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
PubChem CID62532235
Molecular FormulaC14H17ClF2N2
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
SMILESCC(C)C(C)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2/c1-8(2)9(3)19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyDZJYGRBKGIZVDE-UHFFFAOYSA-N
XLogP4.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843693
5-chloro-2-(2-chloroethyl)-1-(3-methylbutan-2-yl)benzimidazole
CID 43666604
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
CID 62533926
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole (CID 62532235) is 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole is CC(C)C(C)n1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole?
The InChIKey is DZJYGRBKGIZVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2/c1-8(2)9(3)19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole has a molecular weight of 286.75 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole is sourced from PubChem (CID 62532235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).