(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine

C13H20F3NO — CID 166842181

IUPAC(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine
SMILESC=C(/C=C(C(=C/C)\CCN(C)C)/C(F)(F)F)OC
InChIInChI=1S/C13H20F3NO/c1-6-11(7-8-17(3)4)12(13(14,15)16)9-10(2)18-5/h6,9H,2,7-8H2,1,3-5H3/b11-6-,12-9+
InChIKeyRVGFPJSEJWUVSO-PPTLUXDQSA-N
MW263.30 g/mol
LogP3.53
Rot. Bonds6

About (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine

(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine (PubChem CID 166842181) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine
PubChem CID166842181
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine
SMILESC=C(/C=C(C(=C/C)\CCN(C)C)/C(F)(F)F)OC
InChIInChI=1S/C13H20F3NO/c1-6-11(7-8-17(3)4)12(13(14,15)16)9-10(2)18-5/h6,9H,2,7-8H2,1,3-5H3/b11-6-,12-9+
InChIKeyRVGFPJSEJWUVSO-PPTLUXDQSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine?
The IUPAC name of (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine (CID 166842181) is (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine.
What is the SMILES notation for (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine?
The canonical SMILES for (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine is C=C(/C=C(C(=C/C)\CCN(C)C)/C(F)(F)F)OC.
What is the InChIKey of (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine?
The InChIKey is RVGFPJSEJWUVSO-PPTLUXDQSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-6-11(7-8-17(3)4)12(13(14,15)16)9-10(2)18-5/h6,9H,2,7-8H2,1,3-5H3/b11-6-,12-9+.
What are the key properties of (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine?
(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine has a molecular weight of 263.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine is sourced from PubChem (CID 166842181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).