3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline

C14H11F2N3 — CID 112556475

IUPAC3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C14H11F2N3/c1-7-2-3-8(17)6-9(7)14-18-11-5-4-10(15)12(16)13(11)19-14/h2-6H,17H2,1H3,(H,18,19)
InChIKeyOOFGGCBQSPGJSB-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.40
Rot. Bonds1

About 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline

3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline (PubChem CID 112556475) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
PubChem CID112556475
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C14H11F2N3/c1-7-2-3-8(17)6-9(7)14-18-11-5-4-10(15)12(16)13(11)19-14/h2-6H,17H2,1H3,(H,18,19)
InChIKeyOOFGGCBQSPGJSB-UHFFFAOYSA-N
XLogP3.40
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 112556617
4,5-difluoro-2-(2,4,6-trimethylphenyl)-1H-benzimidazole
CID 115911920
5-bromo-2-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556505
2-(4,5-difluoro-1H-benzimidazol-2-yl)-6-methylphenol
CID 136926473
4-fluoro-3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)aniline
CID 81136710
3-(4-fluoro-1H-benzimidazol-2-yl)-4,5-dimethylaniline
CID 63020703
2-(4-aminophenyl)-4-fluoro-1H-benzimidazol-5-amine
CID 171780777
2-chloro-5-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556458
2-chloro-4-(4,5-difluoro-1H-benzimidazol-2-yl)aniline
CID 112556537
2-amino-4-(4,5-difluoro-1H-benzimidazol-2-yl)phenol
CID 136872155
3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
CID 60835368
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
CID 107793624

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline?
The IUPAC name of 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline (CID 112556475) is 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline.
What is the SMILES notation for 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline?
The canonical SMILES for 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline is Cc1ccc(N)cc1-c1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline?
The InChIKey is OOFGGCBQSPGJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-7-2-3-8(17)6-9(7)14-18-11-5-4-10(15)12(16)13(11)19-14/h2-6H,17H2,1H3,(H,18,19).
What are the key properties of 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline?
3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline has a molecular weight of 259.26 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-1H-benzimidazol-2-yl)-4-methylaniline is sourced from PubChem (CID 112556475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).