2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole

C17H22ClFN2 — CID 79360643

IUPAC2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C17H22ClFN2/c1-10(18)15-20-14-11(19)7-6-8-12(14)21(15)9-13-16(2,3)17(13,4)5/h6-8,10,13H,9H2,1-5H3
InChIKeyDOGYNTFUKDYSOK-UHFFFAOYSA-N
MW308.83 g/mol
LogP5.16
Rot. Bonds3

About 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole

2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole (PubChem CID 79360643) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
PubChem CID79360643
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C17H22ClFN2/c1-10(18)15-20-14-11(19)7-6-8-12(14)21(15)9-13-16(2,3)17(13,4)5/h6-8,10,13H,9H2,1-5H3
InChIKeyDOGYNTFUKDYSOK-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole (CID 79360643) is 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole is CC(Cl)c1nc2c(F)cccc2n1CC1C(C)(C)C1(C)C.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole?
The InChIKey is DOGYNTFUKDYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-10(18)15-20-14-11(19)7-6-8-12(14)21(15)9-13-16(2,3)17(13,4)5/h6-8,10,13H,9H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole has a molecular weight of 308.83 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole is sourced from PubChem (CID 79360643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).