(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine

C17H22F3NS — CID 45138265

IUPAC(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NS/c18-17(19,20)15-9-14(7-4-8-21)10-16(11-15)22-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12,21H2/b7-4+
InChIKeyDSEUXVNBLYNRCY-QPJJXVBHSA-N
MW329.43 g/mol
LogP5.35
Rot. Bonds5

About (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine

(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine (PubChem CID 45138265) has the molecular formula C17H22F3NS and a molecular weight of 329.43 g/mol. Its IUPAC name is (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
PubChem CID45138265
Molecular FormulaC17H22F3NS
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NS/c18-17(19,20)15-9-14(7-4-8-21)10-16(11-15)22-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12,21H2/b7-4+
InChIKeyDSEUXVNBLYNRCY-QPJJXVBHSA-N
XLogP5.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine (CID 45138265) is (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine is NC/C=C/c1cc(SCC2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The InChIKey is DSEUXVNBLYNRCY-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H22F3NS/c18-17(19,20)15-9-14(7-4-8-21)10-16(11-15)22-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12,21H2/b7-4+.
What are the key properties of (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
(E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine has a molecular weight of 329.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 45138265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).