3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

C14H12FN3O2S — CID 107793623

IUPAC3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(N)cc3F)[nH]c2c1
InChIInChI=1S/C14H12FN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(16)6-11(10)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyPGUOSLSQBOFVGU-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.35
Rot. Bonds2

About 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (PubChem CID 107793623) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
PubChem CID107793623
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(N)cc3F)[nH]c2c1
InChIInChI=1S/C14H12FN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(16)6-11(10)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyPGUOSLSQBOFVGU-UHFFFAOYSA-N
XLogP2.35
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
CID 136751588
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
2-(2-bromo-4-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069158
5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 62069000
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
CID 107793624
2-(2,3-dimethylphenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067938
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
CID 123304218
5-(3-fluorophenyl)-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine
CID 44525310
2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 62067932
4-iodo-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
CID 136885876
2-(3-bromo-5-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068547

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (CID 107793623) is 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is CS(=O)(=O)c1ccc2nc(-c3ccc(N)cc3F)[nH]c2c1.
What is the InChIKey of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is PGUOSLSQBOFVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(16)6-11(10)15/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 305.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 107793623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).