(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene

C17H26F3NO — CID 176921294

IUPAC(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C(/C)OC(F)(F)F.[H]/N=C(C)/C=C(/C)CCC
InChIInChI=1S/C9H11F3O.C8H15N/c1-4-7(2)5-6-8(3)13-9(10,11)12;1-4-5-7(2)6-8(3)9/h4-6H,1H2,2-3H3;6,9H,4-5H2,1-3H3/b7-5-,8-6+;7-6-,9-8+
InChIKeyFITSDHAJDDANDF-PIGGZZSISA-N
MW317.40 g/mol
LogP6.33
Rot. Bonds6

About (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene

(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 176921294) has the molecular formula C17H26F3NO and a molecular weight of 317.40 g/mol. Its IUPAC name is (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID176921294
Molecular FormulaC17H26F3NO
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C(/C)OC(F)(F)F.[H]/N=C(C)/C=C(/C)CCC
InChIInChI=1S/C9H11F3O.C8H15N/c1-4-7(2)5-6-8(3)13-9(10,11)12;1-4-5-7(2)6-8(3)9/h4-6H,1H2,2-3H3;6,9H,4-5H2,1-3H3/b7-5-,8-6+;7-6-,9-8+
InChIKeyFITSDHAJDDANDF-PIGGZZSISA-N
XLogP6.33
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.40
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene (CID 176921294) is (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene is C=C/C(C)=C\C=C(/C)OC(F)(F)F.[H]/N=C(C)/C=C(/C)CCC.
What is the InChIKey of (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is FITSDHAJDDANDF-PIGGZZSISA-N. The full InChI is InChI=1S/C9H11F3O.C8H15N/c1-4-7(2)5-6-8(3)13-9(10,11)12;1-4-5-7(2)6-8(3)9/h4-6H,1H2,2-3H3;6,9H,4-5H2,1-3H3/b7-5-,8-6+;7-6-,9-8+.
What are the key properties of (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
(Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 317.40 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylhept-3-en-2-imine;(3Z,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 176921294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).