1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine

C13H17F4NS — CID 115907759

IUPAC1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H17F4NS/c1-3-19-8-9(2)18-7-10-4-5-11(14)6-12(10)13(15,16)17/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyVBLHEKGSJWUWHZ-UHFFFAOYSA-N
MW295.35 g/mol
LogP4.08
Rot. Bonds6

About 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine

1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine (PubChem CID 115907759) has the molecular formula C13H17F4NS and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
PubChem CID115907759
Molecular FormulaC13H17F4NS
Molecular Weight295.35 g/mol
Exact Mass295.10
IUPAC Name1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H17F4NS/c1-3-19-8-9(2)18-7-10-4-5-11(14)6-12(10)13(15,16)17/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyVBLHEKGSJWUWHZ-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pentan-2-amine
CID 81297245
1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 115660784
N-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 103107033
4-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 115907731
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methoxypropan-1-amine
CID 102696977
2-ethoxy-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114941536
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 78927299
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2,3-dimethylbutan-2-ol
CID 103952707
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-pentan-3-ylurea
CID 78880942
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706350
1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
CID 115660743

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine (CID 115907759) is 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine is CCSCC(C)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine?
The InChIKey is VBLHEKGSJWUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NS/c1-3-19-8-9(2)18-7-10-4-5-11(14)6-12(10)13(15,16)17/h4-6,9,18H,3,7-8H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine?
1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine has a molecular weight of 295.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115907759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).