1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine

C17H20F3N — CID 135190461

IUPAC1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1=CCCC(C(/C=C\C)=C/C=C)C(C(F)(F)F)=C1
InChIInChI=1S/C17H20F3N/c1-4-7-13(8-5-2)15-10-6-9-14(12(3)21)11-16(15)17(18,19)20/h4-5,7-9,11,15,21H,1,6,10H2,2-3H3/b8-5-,13-7+,21-12+
InChIKeyMMWNZGAUIJNFIL-WQCUDDBZSA-N
MW295.35 g/mol
LogP5.54
Rot. Bonds4

About 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine

1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine (PubChem CID 135190461) has the molecular formula C17H20F3N and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine.

Molecular Properties

Compound Name1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine
PubChem CID135190461
Molecular FormulaC17H20F3N
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC Name1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine
SMILES[H]/N=C(\C)C1=CCCC(C(/C=C\C)=C/C=C)C(C(F)(F)F)=C1
InChIInChI=1S/C17H20F3N/c1-4-7-13(8-5-2)15-10-6-9-14(12(3)21)11-16(15)17(18,19)20/h4-5,7-9,11,15,21H,1,6,10H2,2-3H3/b8-5-,13-7+,21-12+
InChIKeyMMWNZGAUIJNFIL-WQCUDDBZSA-N
XLogP5.54
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine?
The IUPAC name of 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine (CID 135190461) is 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine.
What is the SMILES notation for 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine?
The canonical SMILES for 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine is [H]/N=C(\C)C1=CCCC(C(/C=C\C)=C/C=C)C(C(F)(F)F)=C1.
What is the InChIKey of 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine?
The InChIKey is MMWNZGAUIJNFIL-WQCUDDBZSA-N. The full InChI is InChI=1S/C17H20F3N/c1-4-7-13(8-5-2)15-10-6-9-14(12(3)21)11-16(15)17(18,19)20/h4-5,7-9,11,15,21H,1,6,10H2,2-3H3/b8-5-,13-7+,21-12+.
What are the key properties of 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine?
1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine has a molecular weight of 295.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)cyclohepta-1,6-dien-1-yl]ethanimine is sourced from PubChem (CID 135190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).