(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine

C11H17F2NO — CID 156872451

IUPAC(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C(/OCC(F)F)C(N)=C(C)C
InChIInChI=1S/C11H17F2NO/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13/h5,10H,1,6,14H2,2-4H3/b9-5+
InChIKeyNUVPGBZJYWJSDB-WEVVVXLNSA-N
MW217.26 g/mol
LogP2.98
Rot. Bonds5

About (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine

(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine (PubChem CID 156872451) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
PubChem CID156872451
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C(/OCC(F)F)C(N)=C(C)C
InChIInChI=1S/C11H17F2NO/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13/h5,10H,1,6,14H2,2-4H3/b9-5+
InChIKeyNUVPGBZJYWJSDB-WEVVVXLNSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.98
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 (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-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

Ethane;2-(2-methoxyethoxy)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
CID 143086038
(2Z,4E,6Z)-6-ethoxy-8,8,9-trifluoronona-2,4,6-trien-4-amine
CID 155442227
(3Z)-3-ethylidene-5-fluoro-6-methoxy-4-methylidenecyclohexa-1,5-dien-1-amine
CID 177202516
(3Z,5E)-5-methoxy-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
CID 162589046
(3E,5Z)-3,7-dimethoxy-5-methylhepta-1,3,5-trien-2-amine
CID 90137721
ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine
CID 143256404
ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
CID 143256489
ethane;(2E,4E,6Z)-3-methoxy-6-methylocta-2,4,6-trien-4-amine
CID 143256813
(3E)-2-ethoxy-5-methylhexa-1,3,5-trien-3-amine
CID 144761141
potassium;carbanide;(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872450
(4E)-4-cyclopropyloxy-2,6-dimethylhepta-2,4,6-trien-3-amine;ethane
CID 163265833
(2E,4E,6Z)-3-methoxy-6-methylocta-2,4,6-trien-4-amine
CID 143256814

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The IUPAC name of (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine (CID 156872451) is (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine is C=C(C)/C=C(/OCC(F)F)C(N)=C(C)C.
What is the InChIKey of (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
The InChIKey is NUVPGBZJYWJSDB-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-7(2)5-9(11(14)8(3)4)15-6-10(12)13/h5,10H,1,6,14H2,2-4H3/b9-5+.
What are the key properties of (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine?
(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine has a molecular weight of 217.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 156872451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).