3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

C14H11ClF3NS — CID 43305087

IUPAC3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H11ClF3NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyVCCCQBAJVGAKMZ-UHFFFAOYSA-N
MW317.76 g/mol
LogP5.23
Rot. Bonds3

About 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline

3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (PubChem CID 43305087) has the molecular formula C14H11ClF3NS and a molecular weight of 317.76 g/mol. Its IUPAC name is 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
PubChem CID43305087
Molecular FormulaC14H11ClF3NS
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC Name3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H11ClF3NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2
InChIKeyVCCCQBAJVGAKMZ-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-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117774
3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-amine
CID 106679214
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
CID 43305185
3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
CID 43305207

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline (CID 43305087) is 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The InChIKey is VCCCQBAJVGAKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NS/c15-12-7-10(19)5-6-13(12)20-8-9-3-1-2-4-11(9)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]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 3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 43305087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).