(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine

C26H31F3N2O2 — CID 145093332

IUPAC(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine
SMILESC/C(=C\N)c1ccc(C)cc1C.CC.[H]/N=C(\C)c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C13H10F3NO2.C11H15N.C2H6/c1-8(17)10-6-7-11(18-10)9-4-2-3-5-12(9)19-13(14,15)16;1-8-4-5-11(9(2)6-8)10(3)7-12;1-2/h2-7,17H,1H3;4-7H,12H2,1-3H3;1-2H3/b17-8+;10-7+;
InChIKeyBGGANRCYZYKQBS-BQDXMEFGSA-N
MW460.54 g/mol
LogP7.88
Rot. Bonds4

About (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine

(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine (PubChem CID 145093332) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine.

Molecular Properties

Compound Name(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine
PubChem CID145093332
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine
SMILESC/C(=C\N)c1ccc(C)cc1C.CC.[H]/N=C(\C)c1ccc(-c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C13H10F3NO2.C11H15N.C2H6/c1-8(17)10-6-7-11(18-10)9-4-2-3-5-12(9)19-13(14,15)16;1-8-4-5-11(9(2)6-8)10(3)7-12;1-2/h2-7,17H,1H3;4-7H,12H2,1-3H3;1-2H3/b17-8+;10-7+;
InChIKeyBGGANRCYZYKQBS-BQDXMEFGSA-N
XLogP7.88
TPSA72.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-5-[2-(trifluoromethoxy)phenyl]furan-2-carboxamide
CID 99823870
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;ethane;methane
CID 153374164
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
(2E)-5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1-(2-methoxyphenyl)hexa-2,4-dien-1-imine
CID 143784388
1-(2,4-dichlorophenyl)-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one
CID 2781677
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
2-(trifluoromethoxy)benzenecarboximidamide;hydrochloride
CID 21250688
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]benzaldehyde
CID 172876941
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
4-chloro-3-(5-ethanimidoylfuran-2-yl)benzenethiol
CID 143781216
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;prop-1-ene
CID 143717580

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine?
The IUPAC name of (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine (CID 145093332) is (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine.
What is the SMILES notation for (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine?
The canonical SMILES for (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine is C/C(=C\N)c1ccc(C)cc1C.CC.[H]/N=C(\C)c1ccc(-c2ccccc2OC(F)(F)F)o1.
What is the InChIKey of (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine?
The InChIKey is BGGANRCYZYKQBS-BQDXMEFGSA-N. The full InChI is InChI=1S/C13H10F3NO2.C11H15N.C2H6/c1-8(17)10-6-7-11(18-10)9-4-2-3-5-12(9)19-13(14,15)16;1-8-4-5-11(9(2)6-8)10(3)7-12;1-2/h2-7,17H,1H3;4-7H,12H2,1-3H3;1-2H3/b17-8+;10-7+;.
What are the key properties of (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine?
(E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine has a molecular weight of 460.54 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-dimethylphenyl)prop-1-en-1-amine;ethane;1-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]ethanimine is sourced from PubChem (CID 145093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).