1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine

C13H18F3NS — CID 102754214

IUPAC1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine
SMILESCc1cc(C(F)(F)F)ccc1C(N)CSC(C)C
InChIInChI=1S/C13H18F3NS/c1-8(2)18-7-12(17)11-5-4-10(6-9(11)3)13(14,15)16/h4-6,8,12H,7,17H2,1-3H3
InChIKeyDGDKFPLQNOENDK-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine

1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine (PubChem CID 102754214) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine
PubChem CID102754214
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine
SMILESCc1cc(C(F)(F)F)ccc1C(N)CSC(C)C
InChIInChI=1S/C13H18F3NS/c1-8(2)18-7-12(17)11-5-4-10(6-9(11)3)13(14,15)16/h4-6,8,12H,7,17H2,1-3H3
InChIKeyDGDKFPLQNOENDK-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 129373327
2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
2,2-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 103517278
1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
CID 102758716
1-[2-methyl-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517614
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
1-(1-chloropropyl)-2-methyl-4-(trifluoromethyl)benzene
CID 130480328
7-bicyclo[4.1.0]heptanyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102759206
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine?
The IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine (CID 102754214) is 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine is Cc1cc(C(F)(F)F)ccc1C(N)CSC(C)C.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine?
The InChIKey is DGDKFPLQNOENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-8(2)18-7-12(17)11-5-4-10(6-9(11)3)13(14,15)16/h4-6,8,12H,7,17H2,1-3H3.
What are the key properties of 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine?
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine has a molecular weight of 277.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine is sourced from PubChem (CID 102754214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).