(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine

C7H8F3NO — CID 142152225

IUPAC(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)OC(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-3-6(4-5(2)11)12-7(8,9)10/h3-4H,1-2,11H2/b6-4+
InChIKeyHLNCJYQTAKQMGU-GQCTYLIASA-N
MW179.14 g/mol
LogP2.07
Rot. Bonds3

About (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine

(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (PubChem CID 142152225) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
PubChem CID142152225
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)OC(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-3-6(4-5(2)11)12-7(8,9)10/h3-4H,1-2,11H2/b6-4+
InChIKeyHLNCJYQTAKQMGU-GQCTYLIASA-N
XLogP2.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 52.07
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'}

Analyze (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 126604387
(3Z)-5-(1,1,2,2,2-pentafluoroethoxy)hexa-1,3,5-trien-2-amine
CID 143764486
(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-amine
CID 143895507
(3E)-5-fluoro-4-methoxyhexa-1,3,5-trien-2-amine
CID 144042138
(3Z)-5-fluoro-4-methoxyhexa-1,3,5-trien-3-amine
CID 144625075
(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
CID 145179777
(2E,4E)-1-fluoro-5-methoxyhepta-2,4,6-trien-2-amine
CID 143415585
(2Z,4E)-1,1,1-trifluoro-5-methoxyhepta-2,4,6-trien-2-amine
CID 154006651
(3E)-4-methoxyhexa-1,3,5-trien-2-amine
CID 146602346

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (CID 142152225) is (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)OC(F)(F)F.
What is the InChIKey of (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The InChIKey is HLNCJYQTAKQMGU-GQCTYLIASA-N. The full InChI is InChI=1S/C7H8F3NO/c1-3-6(4-5(2)11)12-7(8,9)10/h3-4H,1-2,11H2/b6-4+.
What are the key properties of (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine has a molecular weight of 179.14 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142152225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).