2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine

C14H20F3NS — CID 107762363

IUPAC2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCSc1ccc(CCN)c(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-2-3-4-9-19-12-6-5-11(7-8-18)13(10-12)14(15,16)17/h5-6,10H,2-4,7-9,18H2,1H3
InChIKeyLVVJMCIBWPCKJY-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine

2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107762363) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine
PubChem CID107762363
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCSc1ccc(CCN)c(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-2-3-4-9-19-12-6-5-11(7-8-18)13(10-12)14(15,16)17/h5-6,10H,2-4,7-9,18H2,1H3
InChIKeyLVVJMCIBWPCKJY-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
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

[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 55246228
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
[4-ethylsulfanyl-2-(trifluoromethyl)phenyl]methanol
CID 79018308
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate
CID 116687774
2-chloro-4-pentylsulfanylaniline
CID 79149939
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 43528698
4-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzene
CID 91876360
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778

Frequently Asked Questions

What is the IUPAC name of 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine (CID 107762363) is 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine is CCCCCSc1ccc(CCN)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is LVVJMCIBWPCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-2-3-4-9-19-12-6-5-11(7-8-18)13(10-12)14(15,16)17/h5-6,10H,2-4,7-9,18H2,1H3.
What are the key properties of 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine?
2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 291.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107762363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).