2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine

C25H29F4NS — CID 144794796

IUPAC2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CCN)cc1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F4NS/c1-5-6-24(20-7-8-23(26)22(14-20)25(27,28)29)31-15-16(2)11-21-13-17(3)19(9-10-30)12-18(21)4/h6-8,12-15H,5,9-11,30H2,1-4H3/b16-15+,24-6-
InChIKeyHTRIZMULBWILCN-AIULQQQQSA-N
MW451.57 g/mol
LogP7.59
Rot. Bonds8

About 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine

2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine (PubChem CID 144794796) has the molecular formula C25H29F4NS and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine
PubChem CID144794796
Molecular FormulaC25H29F4NS
Molecular Weight451.57 g/mol
Exact Mass451.20
IUPAC Name2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CCN)cc1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F4NS/c1-5-6-24(20-7-8-23(26)22(14-20)25(27,28)29)31-15-16(2)11-21-13-17(3)19(9-10-30)12-18(21)4/h6-8,12-15H,5,9-11,30H2,1-4H3/b16-15+,24-6-
InChIKeyHTRIZMULBWILCN-AIULQQQQSA-N
XLogP7.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine?
The IUPAC name of 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine (CID 144794796) is 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine?
The canonical SMILES for 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine is CC/C=C(\S/C=C(\C)Cc1cc(C)c(CCN)cc1C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine?
The InChIKey is HTRIZMULBWILCN-AIULQQQQSA-N. The full InChI is InChI=1S/C25H29F4NS/c1-5-6-24(20-7-8-23(26)22(14-20)25(27,28)29)31-15-16(2)11-21-13-17(3)19(9-10-30)12-18(21)4/h6-8,12-15H,5,9-11,30H2,1-4H3/b16-15+,24-6-.
What are the key properties of 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine?
2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine has a molecular weight of 451.57 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[(Z)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]sulfanyl-2-methylprop-2-enyl]-2,5-dimethylphenyl]ethanamine is sourced from PubChem (CID 144794796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).