4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline

C14H11ClF3NS — CID 81117774

IUPAC4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CSc2cccc(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NS/c15-10-2-1-3-12(6-10)20-8-9-4-5-11(19)7-13(9)14(16,17)18/h1-7H,8,19H2
InChIKeyCXVWMKWTSAICAT-UHFFFAOYSA-N
MW317.76 g/mol
LogP5.23
Rot. Bonds3

About 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline

4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline (PubChem CID 81117774) has the molecular formula C14H11ClF3NS and a molecular weight of 317.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
PubChem CID81117774
Molecular FormulaC14H11ClF3NS
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC Name4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CSc2cccc(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NS/c15-10-2-1-3-12(6-10)20-8-9-4-5-11(19)7-13(9)14(16,17)18/h1-7H,8,19H2
InChIKeyCXVWMKWTSAICAT-UHFFFAOYSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.76
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
CID 79134418
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
4-[(2,6-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117337
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 102924701
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
CID 147886806
CID 147886806
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556
4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117044
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
CID 81117978

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline (CID 81117774) is 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline is Nc1ccc(CSc2cccc(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The InChIKey is CXVWMKWTSAICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NS/c15-10-2-1-3-12(6-10)20-8-9-4-5-11(19)7-13(9)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline has a molecular weight of 317.76 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).