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

C25H34F3NO — CID 145056501

IUPACbutan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCCO
InChIInChI=1S/C21H24F3N.C4H10O/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;1-2-3-4-5/h6-9,12-14H,2-5,10-11,25H2,1H3;5H,2-4H2,1H3
InChIKeyOWQTWHASHGDGQA-UHFFFAOYSA-N
MW421.55 g/mol
LogP6.54
Rot. Bonds9

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

butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine (PubChem CID 145056501) has the molecular formula C25H34F3NO and a molecular weight of 421.55 g/mol. Its IUPAC name is butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound Namebutan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
PubChem CID145056501
Molecular FormulaC25H34F3NO
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Namebutan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCCO
InChIInChI=1S/C21H24F3N.C4H10O/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;1-2-3-4-5/h6-9,12-14H,2-5,10-11,25H2,1H3;5H,2-4H2,1H3
InChIKeyOWQTWHASHGDGQA-UHFFFAOYSA-N
XLogP6.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine (CID 145056501) is butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine is C=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCCO.
What is the InChIKey of butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is OWQTWHASHGDGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N.C4H10O/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;1-2-3-4-5/h6-9,12-14H,2-5,10-11,25H2,1H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine?
butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 421.55 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 145056501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).