1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine

C21H24F3N — CID 131981604

IUPAC1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N/c1-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(15(2)25)14-20(18)21(22,23)24/h6-9,12-14H,2-5,10-11,25H2,1H3
InChIKeyXQRXDFCDKRILLV-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.76
Rot. Bonds7

About 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine

1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine (PubChem CID 131981604) has the molecular formula C21H24F3N and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound Name1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
PubChem CID131981604
Molecular FormulaC21H24F3N
Molecular Weight347.42 g/mol
Exact Mass347.19
IUPAC Name1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N/c1-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(15(2)25)14-20(18)21(22,23)24/h6-9,12-14H,2-5,10-11,25H2,1H3
InChIKeyXQRXDFCDKRILLV-UHFFFAOYSA-N
XLogP5.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine (CID 131981604) is 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine is C=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is XQRXDFCDKRILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N/c1-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(15(2)25)14-20(18)21(22,23)24/h6-9,12-14H,2-5,10-11,25H2,1H3.
What are the key properties of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 347.42 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 131981604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).