(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine

C9H12F3NO — CID 123923919

IUPAC(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(C)=C/C=C(C)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5,13H,1-3H3/b6-4+,7-5?,13-8+
InChIKeyBCASORQDHPQAIO-YFRYRWTNSA-N
MW207.19 g/mol
LogP3.41
Rot. Bonds3

About (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine

(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine (PubChem CID 123923919) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine
PubChem CID123923919
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(C)=C/C=C(C)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5,13H,1-3H3/b6-4+,7-5?,13-8+
InChIKeyBCASORQDHPQAIO-YFRYRWTNSA-N
XLogP3.41
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-methyl-8-(trifluoromethoxy)nona-5,7-dien-4-imine
CID 123250131
(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine
CID 166823988
(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
CID 176921294
(E)-5-methoxy-3-methylidenehex-4-en-2-imine
CID 123829590

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine?
The IUPAC name of (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine (CID 123923919) is (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine is [H]/N=C(C)/C(C)=C/C=C(C)OC(F)(F)F.
What is the InChIKey of (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine?
The InChIKey is BCASORQDHPQAIO-YFRYRWTNSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5,13H,1-3H3/b6-4+,7-5?,13-8+.
What are the key properties of (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine?
(3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine has a molecular weight of 207.19 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methyl-6-(trifluoromethoxy)hepta-3,5-dien-2-imine is sourced from PubChem (CID 123923919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).