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

C8H9ClF3N — CID 88900847

IUPAC(4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine
SMILES[H]/N=C(CC)/C(Cl)=C\C(=C)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-3-7(13)6(9)4-5(2)8(10,11)12/h4,13H,2-3H2,1H3/b6-4+,13-7+
InChIKeyAJCOUFLLSGDPCT-RYSUZZKOSA-N
MW211.61 g/mol
LogP3.66
Rot. Bonds3

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

(4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine (PubChem CID 88900847) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine.

Molecular Properties

Compound Name(4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine
PubChem CID88900847
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC Name(4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine
SMILES[H]/N=C(CC)/C(Cl)=C\C(=C)C(F)(F)F
InChIInChI=1S/C8H9ClF3N/c1-3-7(13)6(9)4-5(2)8(10,11)12/h4,13H,2-3H2,1H3/b6-4+,13-7+
InChIKeyAJCOUFLLSGDPCT-RYSUZZKOSA-N
XLogP3.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 53.66
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 (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine?
The IUPAC name of (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine (CID 88900847) is (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine.
What is the SMILES notation for (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine?
The canonical SMILES for (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine is [H]/N=C(CC)/C(Cl)=C\C(=C)C(F)(F)F.
What is the InChIKey of (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine?
The InChIKey is AJCOUFLLSGDPCT-RYSUZZKOSA-N. The full InChI is InChI=1S/C8H9ClF3N/c1-3-7(13)6(9)4-5(2)8(10,11)12/h4,13H,2-3H2,1H3/b6-4+,13-7+.
What are the key properties of (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine?
(4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine has a molecular weight of 211.61 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-chloro-6-(trifluoromethyl)hepta-4,6-dien-3-imine is sourced from PubChem (CID 88900847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).