(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine

C9H12F3N — CID 176962621

IUPAC(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine
SMILES[H]/N=C(C(=C\C=C)/C(F)(F)F)\C(C)C
InChIInChI=1S/C9H12F3N/c1-4-5-7(9(10,11)12)8(13)6(2)3/h4-6,13H,1H2,2-3H3/b7-5+,13-8+
InChIKeyVIVPOYREMJUATA-OAPZVAQESA-N
MW191.20 g/mol
LogP3.34
Rot. Bonds3

About (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine

(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine (PubChem CID 176962621) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine.

Molecular Properties

Compound Name(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine
PubChem CID176962621
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine
SMILES[H]/N=C(C(=C\C=C)/C(F)(F)F)\C(C)C
InChIInChI=1S/C9H12F3N/c1-4-5-7(9(10,11)12)8(13)6(2)3/h4-6,13H,1H2,2-3H3/b7-5+,13-8+
InChIKeyVIVPOYREMJUATA-OAPZVAQESA-N
XLogP3.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.34
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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Related Compounds

(E)-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]but-3-en-2-imine
CID 89021973
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
8-Ethenyl-2,4-difluoro-5,12-dimethyl-3-(trifluoromethyl)tetradeca-2,4,7-trien-6-imine
CID 91463138
(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
1-Cyclohexa-1,2,4-trien-1-yl-2,2,2-trifluoroethanimine
CID 123283269
4-Ethyl-5-fluorohepta-4,6-dien-3-imine
CID 123295188
5-Methyl-3,4-bis(trifluoromethyl)hepta-3,5-dien-2-imine
CID 123298954
2-(Trifluoromethyl)cyclohepta-2,4-dien-1-imine
CID 123335440
6-Methyl-5-(trifluoromethyl)cyclohex-2-en-1-imine
CID 123479377

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine?
The IUPAC name of (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine (CID 176962621) is (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine.
What is the SMILES notation for (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine?
The canonical SMILES for (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine is [H]/N=C(C(=C\C=C)/C(F)(F)F)\C(C)C.
What is the InChIKey of (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine?
The InChIKey is VIVPOYREMJUATA-OAPZVAQESA-N. The full InChI is InChI=1S/C9H12F3N/c1-4-5-7(9(10,11)12)8(13)6(2)3/h4-6,13H,1H2,2-3H3/b7-5+,13-8+.
What are the key properties of (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine?
(4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine has a molecular weight of 191.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine is sourced from PubChem (CID 176962621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).