4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline

C13H10ClF2NO2S — CID 103042395

IUPAC4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C13H10ClF2NO2S/c14-10-5-8(1-3-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyJOAPZKNBDVHGQG-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.17
Rot. Bonds3

About 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline

4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline (PubChem CID 103042395) has the molecular formula C13H10ClF2NO2S and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
PubChem CID103042395
Molecular FormulaC13H10ClF2NO2S
Molecular Weight317.74 g/mol
Exact Mass317.01
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
SMILESNc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C13H10ClF2NO2S/c14-10-5-8(1-3-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2
InChIKeyJOAPZKNBDVHGQG-UHFFFAOYSA-N
XLogP3.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline 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

4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187894
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43444225
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline (CID 103042395) is 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline is Nc1ccc(S(=O)(=O)Cc2ccc(F)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline?
The InChIKey is JOAPZKNBDVHGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO2S/c14-10-5-8(1-3-11(10)15)7-20(18,19)9-2-4-13(17)12(16)6-9/h1-6H,7,17H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline?
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline has a molecular weight of 317.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline is sourced from PubChem (CID 103042395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).