3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline

C8H7ClF3NS — CID 118818035

IUPAC3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1c(Cl)cc(N)cc1C(F)(F)F
InChIInChI=1S/C8H7ClF3NS/c1-14-7-5(8(10,11)12)2-4(13)3-6(7)9/h2-3H,13H2,1H3
InChIKeyAJSVTCRILPWGPE-UHFFFAOYSA-N
MW241.66 g/mol
LogP3.66
Rot. Bonds1

About 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline

3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 118818035) has the molecular formula C8H7ClF3NS and a molecular weight of 241.66 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID118818035
Molecular FormulaC8H7ClF3NS
Molecular Weight241.66 g/mol
Exact Mass240.99
IUPAC Name3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline
SMILESCSc1c(Cl)cc(N)cc1C(F)(F)F
InChIInChI=1S/C8H7ClF3NS/c1-14-7-5(8(10,11)12)2-4(13)3-6(7)9/h2-3H,13H2,1H3
InChIKeyAJSVTCRILPWGPE-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline (CID 118818035) is 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline is CSc1c(Cl)cc(N)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is AJSVTCRILPWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NS/c1-14-7-5(8(10,11)12)2-4(13)3-6(7)9/h2-3H,13H2,1H3.
What are the key properties of 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline?
3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 241.66 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 118818035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).