(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine

C8H12F3NO — CID 89214865

IUPAC(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine
SMILESC=C/C=C(\CCCN)OC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-4-7(5-3-6-12)13-8(9,10)11/h2,4H,1,3,5-6,12H2/b7-4+
InChIKeyWXBAAZVBAPHGGR-QPJJXVBHSA-N
MW195.18 g/mol
LogP2.33
Rot. Bonds5

About (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine

(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine (PubChem CID 89214865) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine
PubChem CID89214865
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine
SMILESC=C/C=C(\CCCN)OC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-4-7(5-3-6-12)13-8(9,10)11/h2,4H,1,3,5-6,12H2/b7-4+
InChIKeyWXBAAZVBAPHGGR-QPJJXVBHSA-N
XLogP2.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine?
The IUPAC name of (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine (CID 89214865) is (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine.
What is the SMILES notation for (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine?
The canonical SMILES for (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine is C=C/C=C(\CCCN)OC(F)(F)F.
What is the InChIKey of (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine?
The InChIKey is WXBAAZVBAPHGGR-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-2-4-7(5-3-6-12)13-8(9,10)11/h2,4H,1,3,5-6,12H2/b7-4+.
What are the key properties of (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine?
(4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine has a molecular weight of 195.18 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(trifluoromethoxy)hepta-4,6-dien-1-amine is sourced from PubChem (CID 89214865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).