2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile

C15H13FN2OS — CID 107909576

IUPAC2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(S(=O)Cc2cc(F)ccc2C#N)ccc1N
InChIInChI=1S/C15H13FN2OS/c1-10-6-14(4-5-15(10)18)20(19)9-12-7-13(16)3-2-11(12)8-17/h2-7H,9,18H2,1H3
InChIKeyKWKJSAPYIIBBGT-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile

2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile (PubChem CID 107909576) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
PubChem CID107909576
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(S(=O)Cc2cc(F)ccc2C#N)ccc1N
InChIInChI=1S/C15H13FN2OS/c1-10-6-14(4-5-15(10)18)20(19)9-12-7-13(16)3-2-11(12)8-17/h2-7H,9,18H2,1H3
InChIKeyKWKJSAPYIIBBGT-UHFFFAOYSA-N
XLogP2.90
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909649
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile (CID 107909576) is 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile is Cc1cc(S(=O)Cc2cc(F)ccc2C#N)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The InChIKey is KWKJSAPYIIBBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-10-6-14(4-5-15(10)18)20(19)9-12-7-13(16)3-2-11(12)8-17/h2-7H,9,18H2,1H3.
What are the key properties of 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile?
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).