1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine

C13H18F3NS — CID 65127657

IUPAC1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCSCC(Cc1cccc(C(F)(F)F)c1)NC
InChIInChI=1S/C13H18F3NS/c1-3-18-9-12(17-2)8-10-5-4-6-11(7-10)13(14,15)16/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyHQLKXABREKHDRR-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.59
Rot. Bonds6

About 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine

1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 65127657) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID65127657
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCSCC(Cc1cccc(C(F)(F)F)c1)NC
InChIInChI=1S/C13H18F3NS/c1-3-18-9-12(17-2)8-10-5-4-6-11(7-10)13(14,15)16/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyHQLKXABREKHDRR-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-propan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65131790
5-methoxy-N-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-amine
CID 105123547
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
1-(4-tert-butylphenyl)-3-ethylsulfanyl-N-methylpropan-2-amine
CID 65127961
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-phenyl-N-propyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 63412549
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
N-ethyl-1-methoxy-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 62603541
1-ethylsulfanyl-N-methyl-3-(4-methylphenyl)propan-2-amine
CID 65128454
N-methyl-1-(oxolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 103987072
1-(2,3-dihydro-1H-inden-5-yl)-3-ethylsulfanyl-N-methylpropan-2-amine
CID 65128332
N-methyl-1-(3-methylphenyl)-3-propylsulfanylpropan-2-amine
CID 65129089

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 65127657) is 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine is CCSCC(Cc1cccc(C(F)(F)F)c1)NC.
What is the InChIKey of 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is HQLKXABREKHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-3-18-9-12(17-2)8-10-5-4-6-11(7-10)13(14,15)16/h4-7,12,17H,3,8-9H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine?
1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 65127657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).