2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole

C14H9ClF2N2 — CID 81449800

IUPAC2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole
SMILESFc1cc(F)c2nc(C(Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C14H9ClF2N2/c15-12(8-4-2-1-3-5-8)14-18-11-7-9(16)6-10(17)13(11)19-14/h1-7,12H,(H,18,19)
InChIKeyWANJXNXCNQNCER-UHFFFAOYSA-N
MW278.69 g/mol
LogP4.17
Rot. Bonds2

About 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole

2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole (PubChem CID 81449800) has the molecular formula C14H9ClF2N2 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole
PubChem CID81449800
Molecular FormulaC14H9ClF2N2
Molecular Weight278.69 g/mol
Exact Mass278.04
IUPAC Name2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole
SMILESFc1cc(F)c2nc(C(Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C14H9ClF2N2/c15-12(8-4-2-1-3-5-8)14-18-11-7-9(16)6-10(17)13(11)19-14/h1-7,12H,(H,18,19)
InChIKeyWANJXNXCNQNCER-UHFFFAOYSA-N
XLogP4.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole (CID 81449800) is 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole is Fc1cc(F)c2nc(C(Cl)c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The InChIKey is WANJXNXCNQNCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2/c15-12(8-4-2-1-3-5-8)14-18-11-7-9(16)6-10(17)13(11)19-14/h1-7,12H,(H,18,19).
What are the key properties of 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole?
2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole has a molecular weight of 278.69 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-4,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 81449800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).