(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine

C11H12F3N — CID 89021973

IUPAC(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C/C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C11H12F3N/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-4,6-7,9,15H,5H2,1H3/b3-2+,15-8+
InChIKeyDBEMYFQANMTHJH-AOKOCQCDSA-N
MW215.22 g/mol
LogP3.65
Rot. Bonds2

About (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine

(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine (PubChem CID 89021973) has the molecular formula C11H12F3N and a molecular weight of 215.22 g/mol. Its IUPAC name is (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine
PubChem CID89021973
Molecular FormulaC11H12F3N
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Name(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine
SMILES[H]/N=C(C)/C=C/C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C11H12F3N/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-4,6-7,9,15H,5H2,1H3/b3-2+,15-8+
InChIKeyDBEMYFQANMTHJH-AOKOCQCDSA-N
XLogP3.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(Difluoromethylidene)cyclohexa-2,4-dien-1-imine
CID 10419267
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)cyclohexa-3,5-diene-1,2-diimine
CID 89555599
3-Ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
(3E,5Z)-9,9,9-trifluoro-4,8-dimethylnona-3,5-dien-2-imine
CID 91250232
(3Z,5Z)-1,1,1-trifluoro-3-methylhepta-3,5-dien-2-imine
CID 118102417
1-[3-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanimine
CID 118422299
(3E,5Z)-3-(trifluoromethyl)hepta-3,5-dien-2-imine
CID 122417254
(3Z)-5-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123318040
(3E)-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123621624
(3E)-5,7-dimethyl-4-(trifluoromethyl)octa-3,5-dien-2-imine
CID 123904020
4-Fluoro-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 134381223
4-Fluoro-6-methylcyclohexa-2,4-dien-1-imine
CID 137389633

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine?
The IUPAC name of (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine (CID 89021973) is (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine.
What is the SMILES notation for (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine?
The canonical SMILES for (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine is [H]/N=C(C)/C=C/C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine?
The InChIKey is DBEMYFQANMTHJH-AOKOCQCDSA-N. The full InChI is InChI=1S/C11H12F3N/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-4,6-7,9,15H,5H2,1H3/b3-2+,15-8+.
What are the key properties of (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine?
(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine has a molecular weight of 215.22 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine is sourced from PubChem (CID 89021973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).