2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid

C14H9ClFN3O2 — CID 59862549

IUPAC2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(Nc3cccc(Cl)c3F)nc12
InChIInChI=1S/C14H9ClFN3O2/c15-8-4-2-5-9(11(8)16)17-14-18-10-6-1-3-7(13(20)21)12(10)19-14/h1-6H,(H,20,21)(H2,17,18,19)
InChIKeyCWTZKBVIKHPFLV-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.80
Rot. Bonds3

About 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid

2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid (PubChem CID 59862549) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid
PubChem CID59862549
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(Nc3cccc(Cl)c3F)nc12
InChIInChI=1S/C14H9ClFN3O2/c15-8-4-2-5-9(11(8)16)17-14-18-10-6-1-3-7(13(20)21)12(10)19-14/h1-6H,(H,20,21)(H2,17,18,19)
InChIKeyCWTZKBVIKHPFLV-UHFFFAOYSA-N
XLogP3.80
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid (CID 59862549) is 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(Nc3cccc(Cl)c3F)nc12.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CWTZKBVIKHPFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c15-8-4-2-5-9(11(8)16)17-14-18-10-6-1-3-7(13(20)21)12(10)19-14/h1-6H,(H,20,21)(H2,17,18,19).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid?
2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 305.70 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 59862549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).