2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline

C9H10F3NS — CID 2735934

IUPAC2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline
SMILESCSCc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyAWUFEMPPABUXSZ-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.15
Rot. Bonds2

About 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline

2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline (PubChem CID 2735934) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline
PubChem CID2735934
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline
SMILESCSCc1cccc(C(F)(F)F)c1N
InChIInChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyAWUFEMPPABUXSZ-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.15
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

2,6-Dimethylaniline
CID 6896
2,6-Diethylaniline
CID 11369
2-Ethyl-6-methylaniline
CID 32485
Benzenamine, 2,6-dimethyl-, hydrochloride (1:1)
CID 88899
N-(2,6-Diethylphenyl)-1,1,1-trifluoromethanesulfonamide
CID 590743
2-[(Methylsulfanyl)methyl]aniline
CID 12357487
4-((Methylsulfanyl)methyl)aniline
CID 287368
Carbamimidothioic acid, [2-(trifluoromethyl)phenyl]-, ethyl ester
CID 10538489
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2,6-dimethylaniline
CID 9882425
2-Amino-3-methylbenzotrifluoride
CID 13318233
2-(Methanesulfinylmethyl)aniline
CID 13350293
2,6-Dimethyl-4-(trifluoromethyl)aniline
CID 20061970

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline (CID 2735934) is 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline is CSCc1cccc(C(F)(F)F)c1N.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline?
The InChIKey is AWUFEMPPABUXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline?
2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 2735934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).