1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine

C16H24F3NS — CID 106849254

IUPAC1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)c1ccc(SCC)cc1
InChIInChI=1S/C16H24F3NS/c1-3-12-20-15(6-5-11-16(17,18)19)13-7-9-14(10-8-13)21-4-2/h7-10,15,20H,3-6,11-12H2,1-2H3
InChIKeyGRMNGOMRTSAJPE-UHFFFAOYSA-N
MW319.44 g/mol
LogP5.57
Rot. Bonds9

About 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine

1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine (PubChem CID 106849254) has the molecular formula C16H24F3NS and a molecular weight of 319.44 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
PubChem CID106849254
Molecular FormulaC16H24F3NS
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC Name1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)c1ccc(SCC)cc1
InChIInChI=1S/C16H24F3NS/c1-3-12-20-15(6-5-11-16(17,18)19)13-7-9-14(10-8-13)21-4-2/h7-10,15,20H,3-6,11-12H2,1-2H3
InChIKeyGRMNGOMRTSAJPE-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylsulfanylphenyl)-5-methyl-N-propylhexan-1-amine
CID 106849361
1-(4-ethylsulfanylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 106849339
4,4,4-trifluoro-1-(4-methylphenyl)-N-propylbutan-1-amine
CID 64565776
1-(3-bromo-4-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024259
1-(4-chlorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 64566182
1-(4-chloro-3-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024069
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutan-1-ol
CID 106848279
1-(2,6-difluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517335
N-propyl-1-[4-(trifluoromethyl)phenyl]hexan-1-amine
CID 115837166
1-(4-bromophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 113326940
5,5,5-trifluoro-1-(2-fluorophenyl)-N-propylpentan-1-amine
CID 115516684

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine (CID 106849254) is 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine is CCCNC(CCCC(F)(F)F)c1ccc(SCC)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The InChIKey is GRMNGOMRTSAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NS/c1-3-12-20-15(6-5-11-16(17,18)19)13-7-9-14(10-8-13)21-4-2/h7-10,15,20H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine has a molecular weight of 319.44 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine is sourced from PubChem (CID 106849254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).