2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride

C14H9ClF3NOS — CID 50852332

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)Cl
InChIInChI=1S/C14H9ClF3NOS/c15-13(20)9-3-1-2-4-11(9)21-12-6-5-8(7-10(12)19)14(16,17)18/h1-7H,19H2
InChIKeyAIGLXLAWDHEBJH-UHFFFAOYSA-N
MW331.75 g/mol
LogP4.82
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride (PubChem CID 50852332) has the molecular formula C14H9ClF3NOS and a molecular weight of 331.75 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride
PubChem CID50852332
Molecular FormulaC14H9ClF3NOS
Molecular Weight331.75 g/mol
Exact Mass331.00
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)Cl
InChIInChI=1S/C14H9ClF3NOS/c15-13(20)9-3-1-2-4-11(9)21-12-6-5-8(7-10(12)19)14(16,17)18/h1-7H,19H2
InChIKeyAIGLXLAWDHEBJH-UHFFFAOYSA-N
XLogP4.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride 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

S-(2-aminophenyl) benzenecarbothioate
CID 2755232
1-[3-Amino-4-(2,4-difluorophenyl)sulfanylphenyl]ethanone
CID 9993747
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030
(E)-11-chloro-3-fluorodibenzo[b,f][1,4]thiazepine-8-carbonyl chloride
CID 59706288
6-Chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231
4-(4-Fluorophenyl)sulfanyl-3-nitrobenzoyl chloride
CID 129065062
1-[3-Amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 129065074
2-{[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoyl chloride
CID 1712696
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-dimethylbenzamide
CID 16640960
5-Fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride
CID 24773554
3-Amino-4-(2-fluorophenyl)sulfanylbenzamide
CID 43382727
3-Amino-4-(4-fluorophenyl)sulfanylbenzamide
CID 43382729

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride (CID 50852332) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride is Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)Cl.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride?
The InChIKey is AIGLXLAWDHEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NOS/c15-13(20)9-3-1-2-4-11(9)21-12-6-5-8(7-10(12)19)14(16,17)18/h1-7H,19H2.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride has a molecular weight of 331.75 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylbenzoyl chloride is sourced from PubChem (CID 50852332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).