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

C14H18F4N2O — CID 143431971

IUPAC(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/F)C(=C)N.C=C/C(=C\C(=C)N)OC(F)(F)F
InChIInChI=1S/C7H8F3NO.C7H10FN/c1-3-6(4-5(2)11)12-7(8,9)10;1-5(2)4-7(8)6(3)9/h3-4H,1-2,11H2;4H,1,3,9H2,2H3/b6-4+;7-4+
InChIKeyWLYBFQXKVJHUMH-KNFZIHFFSA-N
MW306.30 g/mol
LogP3.95
Rot. Bonds5

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

(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (PubChem CID 143431971) has the molecular formula C14H18F4N2O and a molecular weight of 306.30 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
PubChem CID143431971
Molecular FormulaC14H18F4N2O
Molecular Weight306.30 g/mol
Exact Mass306.14
IUPAC Name(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C(/F)C(=C)N.C=C/C(=C\C(=C)N)OC(F)(F)F
InChIInChI=1S/C7H8F3NO.C7H10FN/c1-3-6(4-5(2)11)12-7(8,9)10;1-5(2)4-7(8)6(3)9/h3-4H,1-2,11H2;4H,1,3,9H2,2H3/b6-4+;7-4+
InChIKeyWLYBFQXKVJHUMH-KNFZIHFFSA-N
XLogP3.95
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(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

(2Z,4E,6Z)-6-ethoxy-8,8,9-trifluoronona-2,4,6-trien-4-amine
CID 155442227
methanethiol;(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 177992451
(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 177992452
(2E,4Z,6Z)-6-(trifluoromethoxy)deca-2,4,6-trien-2-amine
CID 178040888
ethane;(3Z)-4-methoxy-5-methylhexa-1,3,5-trien-3-amine
CID 144610849

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine (CID 143431971) is (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is C=C(C)/C=C(/F)C(=C)N.C=C/C(=C\C(=C)N)OC(F)(F)F.
What is the InChIKey of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
The InChIKey is WLYBFQXKVJHUMH-KNFZIHFFSA-N. The full InChI is InChI=1S/C7H8F3NO.C7H10FN/c1-3-6(4-5(2)11)12-7(8,9)10;1-5(2)4-7(8)6(3)9/h3-4H,1-2,11H2;4H,1,3,9H2,2H3/b6-4+;7-4+.
What are the key properties of (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine?
(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine has a molecular weight of 306.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-amine;(3E)-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143431971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).