2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine

C14H20F3NS — CID 107763171

IUPAC2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCSCC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H20F3NS/c1-2-3-6-9-19-10-13(18)11-7-4-5-8-12(11)14(15,16)17/h4-5,7-8,13H,2-3,6,9-10,18H2,1H3
InChIKeyNJUNCQMDSYVNDR-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.63
Rot. Bonds7

About 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine

2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107763171) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
PubChem CID107763171
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCSCC(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H20F3NS/c1-2-3-6-9-19-10-13(18)11-7-4-5-8-12(11)14(15,16)17/h4-5,7-8,13H,2-3,6,9-10,18H2,1H3
InChIKeyNJUNCQMDSYVNDR-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525319
1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
CID 107763082
2-butylsulfanyl-1-phenylethanamine
CID 63771735
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine
CID 91127095
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
CID 20848457
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine (CID 107763171) is 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine is CCCCCSCC(N)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is NJUNCQMDSYVNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-2-3-6-9-19-10-13(18)11-7-4-5-8-12(11)14(15,16)17/h4-5,7-8,13H,2-3,6,9-10,18H2,1H3.
What are the key properties of 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine?
2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 291.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107763171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).