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

C24H32F3NO — CID 145378421

IUPAC1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCO
InChIInChI=1S/C21H24F3N.C3H8O/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/h6-9,12-14H,2-5,10-11,25H2,1H3;4H,2-3H2,1H3
InChIKeyQSQZQGJBWIKZNB-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.15
Rot. Bonds8

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

1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol (PubChem CID 145378421) has the molecular formula C24H32F3NO and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol.

Molecular Properties

Compound Name1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol
PubChem CID145378421
Molecular FormulaC24H32F3NO
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol
SMILESC=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCO
InChIInChI=1S/C21H24F3N.C3H8O/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/h6-9,12-14H,2-5,10-11,25H2,1H3;4H,2-3H2,1H3
InChIKeyQSQZQGJBWIKZNB-UHFFFAOYSA-N
XLogP6.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-[4-(Trifluoromethyl)phenyl]phenyl]ethenylamino]oxyethanol
CID 57068225
1-[2-fluoro-4-(5-fluoro-2-methylphenyl)phenyl]-N-methoxyethenamine
CID 123241366
1-[2-fluoro-4-(2-methylphenyl)phenyl]-N-methoxyethenamine
CID 123257125
1-[4-(2-methylphenyl)phenyl]-N-(trifluoromethoxy)ethenamine
CID 123345524
N-ethoxy-1-[2-fluoro-4-(5-fluoro-2-methylphenyl)phenyl]ethenamine
CID 123505490
N-ethoxy-1-[2-fluoro-4-(2-methylphenyl)phenyl]ethenamine
CID 123805238
1-[4-(4,6-Difluorocyclohexa-2,4-dien-1-yl)-2-ethylphenyl]ethenamine
CID 130239522
1-[4-[2-(4-Butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
CID 131981604
3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine
CID 143069294
1-Ethyl-2-fluoro-3-(trifluoromethyl)benzene;1-(4-fluoro-2-prop-1-en-2-ylphenyl)ethanamine;propan-1-ol
CID 143606106
Ethane;1-[2-methyl-5-(1,1,2-trifluoroethyl)phenyl]ethenamine
CID 144227856
Butan-1-ol;1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine
CID 145056501

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol?
The IUPAC name of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol (CID 145378421) is 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol.
What is the SMILES notation for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol?
The canonical SMILES for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol is C=C(N)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.CCCO.
What is the InChIKey of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol?
The InChIKey is QSQZQGJBWIKZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N.C3H8O/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/h6-9,12-14H,2-5,10-11,25H2,1H3;4H,2-3H2,1H3.
What are the key properties of 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol?
1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol has a molecular weight of 407.52 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenamine;propan-1-ol is sourced from PubChem (CID 145378421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).