2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline

C13H8ClF2N3 — CID 112556537

IUPAC2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1Cl
InChIInChI=1S/C13H8ClF2N3/c14-7-5-6(1-3-9(7)17)13-18-10-4-2-8(15)11(16)12(10)19-13/h1-5H,17H2,(H,18,19)
InChIKeyVPCLXTSKEHIVRR-UHFFFAOYSA-N
MW279.68 g/mol
LogP3.74
Rot. Bonds1

About 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline

2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline (PubChem CID 112556537) has the molecular formula C13H8ClF2N3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
PubChem CID112556537
Molecular FormulaC13H8ClF2N3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1Cl
InChIInChI=1S/C13H8ClF2N3/c14-7-5-6(1-3-9(7)17)13-18-10-4-2-8(15)11(16)12(10)19-13/h1-5H,17H2,(H,18,19)
InChIKeyVPCLXTSKEHIVRR-UHFFFAOYSA-N
XLogP3.74
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline (CID 112556537) is 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline?
The InChIKey is VPCLXTSKEHIVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3/c14-7-5-6(1-3-9(7)17)13-18-10-4-2-8(15)11(16)12(10)19-13/h1-5H,17H2,(H,18,19).
What are the key properties of 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline?
2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline has a molecular weight of 279.68 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 112556537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).