2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

C14H12F3NS — CID 63538392

IUPAC2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1cccc(Sc2ccc(C(F)(F)F)cc2N)c1
InChIInChI=1S/C14H12F3NS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyPCCFIBLNEIXIBS-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.75
Rot. Bonds2

About 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline

2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 63538392) has the molecular formula C14H12F3NS and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID63538392
Molecular FormulaC14H12F3NS
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1cccc(Sc2ccc(C(F)(F)F)cc2N)c1
InChIInChI=1S/C14H12F3NS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3
InChIKeyPCCFIBLNEIXIBS-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.75
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-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine
CID 61245087
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
CID 61244889
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 62409725
3-amino-N-ethyl-4-(3-methylphenyl)sulfanylbenzamide
CID 83000084
1-methyl-2-phenylsulfanyl-4-(trifluoromethyl)benzene
CID 66706526
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902
[6-(3-methylphenyl)sulfanyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 102721407
5-(3-methylphenyl)sulfanylquinolin-8-amine
CID 61244888
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline (CID 63538392) is 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is Cc1cccc(Sc2ccc(C(F)(F)F)cc2N)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is PCCFIBLNEIXIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS/c1-9-3-2-4-11(7-9)19-13-6-5-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline?
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 283.32 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 63538392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).