2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole

C14H13ClF4N2 — CID 106216892

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C14H13ClF4N2/c1-7-5-11-10(6-9(7)16)20-12(8(2)15)21(11)13(3-4-13)14(17,18)19/h5-6,8H,3-4H2,1-2H3
InChIKeyQCTYPWCYYRKIRY-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.84
Rot. Bonds2

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole (PubChem CID 106216892) has the molecular formula C14H13ClF4N2 and a molecular weight of 320.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
PubChem CID106216892
Molecular FormulaC14H13ClF4N2
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C14H13ClF4N2/c1-7-5-11-10(6-9(7)16)20-12(8(2)15)21(11)13(3-4-13)14(17,18)19/h5-6,8H,3-4H2,1-2H3
InChIKeyQCTYPWCYYRKIRY-UHFFFAOYSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.84
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-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
CID 103593916
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
2-propan-2-yl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazol-5-amine
CID 106216601
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593361
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole (CID 106216892) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2C1(C(F)(F)F)CC1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The InChIKey is QCTYPWCYYRKIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N2/c1-7-5-11-10(6-9(7)16)20-12(8(2)15)21(11)13(3-4-13)14(17,18)19/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole has a molecular weight of 320.72 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole is sourced from PubChem (CID 106216892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).