(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine

C15H24F3NO2 — CID 172608939

IUPAC(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
SMILESCCCCCOC(/C=C/C(F)(F)F)=C(/C=C/OC)CCN
InChIInChI=1S/C15H24F3NO2/c1-3-4-5-11-21-14(6-9-15(16,17)18)13(7-10-19)8-12-20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3/b9-6+,12-8+,14-13+
InChIKeyOPKKTTBQIXPOBX-UWOQCTNXSA-N
MW307.36 g/mol
LogP4.07
Rot. Bonds10

About (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine

(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine (PubChem CID 172608939) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
PubChem CID172608939
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
SMILESCCCCCOC(/C=C/C(F)(F)F)=C(/C=C/OC)CCN
InChIInChI=1S/C15H24F3NO2/c1-3-4-5-11-21-14(6-9-15(16,17)18)13(7-10-19)8-12-20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3/b9-6+,12-8+,14-13+
InChIKeyOPKKTTBQIXPOBX-UWOQCTNXSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6E)-7-(2,2-difluoroethoxy)-4-methylnona-4,6,8-trien-2-amine
CID 124095796
(1E)-1-[(2E)-4,4-difluoro-2-propylideneoxan-3-ylidene]propan-2-amine
CID 134408995
5-(7-Fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine
CID 143599172
2-[(6S)-5-methoxy-2-(2-methylpropoxy)-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]ethanamine
CID 172608935
1-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine
CID 178109605

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine (CID 172608939) is (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine is CCCCCOC(/C=C/C(F)(F)F)=C(/C=C/OC)CCN.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine?
The InChIKey is OPKKTTBQIXPOBX-UWOQCTNXSA-N. The full InChI is InChI=1S/C15H24F3NO2/c1-3-4-5-11-21-14(6-9-15(16,17)18)13(7-10-19)8-12-20-2/h6,8-9,12H,3-5,7,10-11,19H2,1-2H3/b9-6+,12-8+,14-13+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine?
(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine has a molecular weight of 307.36 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine is sourced from PubChem (CID 172608939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).