4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline

C15H14F3NS — CID 79143136

IUPAC4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H14F3NS/c1-10-2-7-13(19)14(8-10)20-9-11-3-5-12(6-4-11)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyOMASYZSWXJJNJV-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.89
Rot. Bonds3

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

4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline (PubChem CID 79143136) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline
PubChem CID79143136
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H14F3NS/c1-10-2-7-13(19)14(8-10)20-9-11-3-5-12(6-4-11)15(16,17)18/h2-8H,9,19H2,1H3
InChIKeyOMASYZSWXJJNJV-UHFFFAOYSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.89
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

2-(Benzylthio)aniline
CID 80616
p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
4-(M-Tolylthio)aniline
CID 459375
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
4-{[4-(Trifluoromethyl)phenyl]sulfanyl}aniline
CID 22175160
3,3'-Di(isopropylthio)-4,4'-diaminodiphenylmethane
CID 152851
4-(Butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 43188415
2-Amino-5-(methylthio)benzotrifluoride
CID 13070055
2-[1-[4-(2-Fluorophenyl)phenyl]propylsulfanyl]aniline
CID 2741181
4,4'-Methylenebis[2-(ethylsulfanyl)aniline]
CID 135482

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline (CID 79143136) is 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline is Cc1ccc(N)c(SCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
The InChIKey is OMASYZSWXJJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-10-2-7-13(19)14(8-10)20-9-11-3-5-12(6-4-11)15(16,17)18/h2-8H,9,19H2,1H3.
What are the key properties of 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline?
4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 79143136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).