2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline

C15H15F3N2S — CID 10828902

IUPAC2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESCNCc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H15F3N2S/c1-20-9-10-4-2-3-5-13(10)21-14-7-6-11(8-12(14)19)15(16,17)18/h2-8,20H,9,19H2,1H3
InChIKeyYDFKXFSQCRCVDD-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.16
Rot. Bonds4

About 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline

2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 10828902) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
PubChem CID10828902
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESCNCc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H15F3N2S/c1-20-9-10-4-2-3-5-13(10)21-14-7-6-11(8-12(14)19)15(16,17)18/h2-8,20H,9,19H2,1H3
InChIKeyYDFKXFSQCRCVDD-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
3-[2-(methylaminomethyl)phenyl]sulfanyl-1-benzothiophen-5-amine
CID 69116575
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(3-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 63538392
2-(2-bromo-4-methylphenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 163301322
2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 105472048
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline (CID 10828902) is 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline is CNCc1ccccc1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is YDFKXFSQCRCVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-20-9-10-4-2-3-5-13(10)21-14-7-6-11(8-12(14)19)15(16,17)18/h2-8,20H,9,19H2,1H3.
What are the key properties of 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline?
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 312.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 10828902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).