N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

C16H16F3NS — CID 43426079

IUPACN-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccccc1CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C16H16F3NS/c1-12-6-2-3-7-13(12)10-20-14-8-4-5-9-15(14)21-11-16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyNPKRCKLBMSXCRD-UHFFFAOYSA-N
MW311.37 g/mol
LogP5.26
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 43426079) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID43426079
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC NameN-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCc1ccccc1CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C16H16F3NS/c1-12-6-2-3-7-13(12)10-20-14-8-4-5-9-15(14)21-11-16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyNPKRCKLBMSXCRD-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.37
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
[4-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]phenyl]methanol
CID 110006470
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691379
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102975645
2-cyclopentylsulfanyl-N-[(2-methylphenyl)methyl]aniline
CID 43737712
N-(2-acetylphenyl)-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetamide
CID 46538000
N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine
CID 153302381
N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61180010
2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 60903784

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 43426079) is N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is Cc1ccccc1CNc1ccccc1SCC(F)(F)F.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is NPKRCKLBMSXCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-12-6-2-3-7-13(12)10-20-14-8-4-5-9-15(14)21-11-16(17,18)19/h2-9,20H,10-11H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 311.37 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 43426079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).