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

C17H22F3NS — CID 68622678

IUPAC3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESNCC=Cc1cc(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
InChIKeyDSEUXVNBLYNRCY-UHFFFAOYSA-N
MW329.43 g/mol
LogP5.35
Rot. Bonds5

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

3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine (PubChem CID 68622678) has the molecular formula C17H22F3NS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
PubChem CID68622678
Molecular FormulaC17H22F3NS
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
SMILESNCC=Cc1cc(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
InChIKeyDSEUXVNBLYNRCY-UHFFFAOYSA-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 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine (CID 68622678) is 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine is NCC=Cc1cc(SCC2CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
The InChIKey is DSEUXVNBLYNRCY-UHFFFAOYSA-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.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine?
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 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethyl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 68622678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).