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

C16H21ClF2N2 — CID 63836263

IUPAC2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
SMILESCCC(CC)C(C)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-4-11(5-2)10(3)21-14(8-9-17)20-13-7-6-12(18)15(19)16(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVVATWKVIRVLCOR-UHFFFAOYSA-N
MW314.81 g/mol
LogP5.09
Rot. Bonds6

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

2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole (PubChem CID 63836263) has the molecular formula C16H21ClF2N2 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
PubChem CID63836263
Molecular FormulaC16H21ClF2N2
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
SMILESCCC(CC)C(C)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-4-11(5-2)10(3)21-14(8-9-17)20-13-7-6-12(18)15(19)16(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVVATWKVIRVLCOR-UHFFFAOYSA-N
XLogP5.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.09
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)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
CID 62532235
2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843693
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 63838567
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62533911
6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole (CID 63836263) is 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole is CCC(CC)C(C)n1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole?
The InChIKey is VVATWKVIRVLCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2/c1-4-11(5-2)10(3)21-14(8-9-17)20-13-7-6-12(18)15(19)16(13)21/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole?
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole has a molecular weight of 314.81 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 63836263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).