(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine

C9H12F3NO — CID 162589046

IUPAC(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
SMILESC=C/C(=C(N)\C(=C/C)OC)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5H,1,13H2,2-3H3/b7-5+,8-6-
InChIKeyBDEVHRFFDWVUJC-YMBWGVAGSA-N
MW207.19 g/mol
LogP2.50
Rot. Bonds3

About (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine

(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine (PubChem CID 162589046) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
PubChem CID162589046
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
SMILESC=C/C(=C(N)\C(=C/C)OC)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5H,1,13H2,2-3H3/b7-5+,8-6-
InChIKeyBDEVHRFFDWVUJC-YMBWGVAGSA-N
XLogP2.50
TPSA35.25 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 ≤ 52.50
H-Bond Donors ≤ 51
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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Related Compounds

(2E,4E)-4-(difluoromethoxy)-6-fluorohexa-2,4-dien-3-amine
CID 135210390
(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872451
(2E,4Z)-5-fluoro-4-methoxyhepta-2,4,6-trien-3-amine
CID 169253016
(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine
CID 130389853
potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872450
(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane
CID 178134131

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine (CID 162589046) is (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine is C=C/C(=C(N)\C(=C/C)OC)C(F)(F)F.
What is the InChIKey of (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The InChIKey is BDEVHRFFDWVUJC-YMBWGVAGSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5H,1,13H2,2-3H3/b7-5+,8-6-.
What are the key properties of (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine has a molecular weight of 207.19 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 162589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).