(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine

C9H12F3N — CID 162562421

IUPAC(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C(/CC)=C(/F)C(=C)C)\C(F)F
InChIInChI=1S/C9H12F3N/c1-4-6(7(10)5(2)3)8(13)9(11)12/h9,13H,2,4H2,1,3H3/b7-6+,13-8-
InChIKeyXISPBPRAKWZICU-ZLXMBHDQSA-N
MW191.20 g/mol
LogP3.48
Rot. Bonds4

About (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine

(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine (PubChem CID 162562421) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine
PubChem CID162562421
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C(/CC)=C(/F)C(=C)C)\C(F)F
InChIInChI=1S/C9H12F3N/c1-4-6(7(10)5(2)3)8(13)9(11)12/h9,13H,2,4H2,1,3H3/b7-6+,13-8-
InChIKeyXISPBPRAKWZICU-ZLXMBHDQSA-N
XLogP3.48
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.48
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 (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine?
The IUPAC name of (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine (CID 162562421) is (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine is [H]/N=C(C(/CC)=C(/F)C(=C)C)\C(F)F.
What is the InChIKey of (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine?
The InChIKey is XISPBPRAKWZICU-ZLXMBHDQSA-N. The full InChI is InChI=1S/C9H12F3N/c1-4-6(7(10)5(2)3)8(13)9(11)12/h9,13H,2,4H2,1,3H3/b7-6+,13-8-.
What are the key properties of (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine?
(3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine has a molecular weight of 191.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethyl-1,1,4-trifluoro-5-methylhexa-3,5-dien-2-imine is sourced from PubChem (CID 162562421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).