(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine

C14H12ClF2NO2S — CID 107475895

IUPAC(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C14H12ClF2NO2S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)13(17)7-11(10)15/h2-7,14H,18H2,1H3
InChIKeySJVWPOOJBROSSB-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.07
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine

(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine (PubChem CID 107475895) has the molecular formula C14H12ClF2NO2S and a molecular weight of 331.77 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
PubChem CID107475895
Molecular FormulaC14H12ClF2NO2S
Molecular Weight331.77 g/mol
Exact Mass331.02
IUPAC Name(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1cccc(C(N)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C14H12ClF2NO2S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)13(17)7-11(10)15/h2-7,14H,18H2,1H3
InChIKeySJVWPOOJBROSSB-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine 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

(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500829
(2-chloro-4-fluoro-5-methylphenyl)-(3-chlorophenyl)methanamine
CID 81045120
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanol
CID 105399299
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476
(3-bromophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanamine
CID 81045269
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61082000
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylsulfonylphenyl)methanamine
CID 105041737
[(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methyl]hydrazine
CID 105301936

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine (CID 107475895) is (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1cccc(C(N)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine?
The InChIKey is SJVWPOOJBROSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO2S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)13(17)7-11(10)15/h2-7,14H,18H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine?
(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine has a molecular weight of 331.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 107475895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).