1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine

C14H19F4NS — CID 107291810

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F4NS/c1-3-7-19-13(6-8-20-2)10-4-5-12(15)11(9-10)14(16,17)18/h4-5,9,13,19H,3,6-8H2,1-2H3
InChIKeyXGTUEUSWRNKCAA-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine (PubChem CID 107291810) has the molecular formula C14H19F4NS and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine
PubChem CID107291810
Molecular FormulaC14H19F4NS
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F4NS/c1-3-7-19-13(6-8-20-2)10-4-5-12(15)11(9-10)14(16,17)18/h4-5,9,13,19H,3,6-8H2,1-2H3
InChIKeyXGTUEUSWRNKCAA-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107288813
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
N-[2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 104986585
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107291848
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-propylprop-2-en-1-amine
CID 105005621
4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 64565153
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpentan-1-amine
CID 115832612
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
CID 107288956
1-(3,5-dimethoxyphenyl)-3-methylsulfanyl-N-propylpropan-1-amine
CID 105168322
1-(2-methylquinolin-6-yl)-3-methylsulfanyl-N-propylpropan-1-amine
CID 105172233
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(2-methylcyclopropyl)methyl]propan-1-amine
CID 107289047
1-(4-chlorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 64566182

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine (CID 107291810) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine is CCCNC(CCSC)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine?
The InChIKey is XGTUEUSWRNKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NS/c1-3-7-19-13(6-8-20-2)10-4-5-12(15)11(9-10)14(16,17)18/h4-5,9,13,19H,3,6-8H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine has a molecular weight of 309.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylsulfanyl-N-propylpropan-1-amine is sourced from PubChem (CID 107291810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).