(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine

C12H19F4N — CID 155261756

IUPAC(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine
SMILESCCC(/C(F)=C\C(=C/N)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F4N/c1-5-9(11(2,3)4)10(13)6-8(7-17)12(14,15)16/h6-7,9H,5,17H2,1-4H3/b8-7+,10-6+
InChIKeyHLIVWWBPWQPQOM-IQXTZUCASA-N
MW253.28 g/mol
LogP4.32
Rot. Bonds3

About (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine

(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine (PubChem CID 155261756) has the molecular formula C12H19F4N and a molecular weight of 253.28 g/mol. Its IUPAC name is (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine
PubChem CID155261756
Molecular FormulaC12H19F4N
Molecular Weight253.28 g/mol
Exact Mass253.15
IUPAC Name(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine
SMILESCCC(/C(F)=C\C(=C/N)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F4N/c1-5-9(11(2,3)4)10(13)6-8(7-17)12(14,15)16/h6-7,9H,5,17H2,1-4H3/b8-7+,10-6+
InChIKeyHLIVWWBPWQPQOM-IQXTZUCASA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine (CID 155261756) is (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine is CCC(/C(F)=C\C(=C/N)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine?
The InChIKey is HLIVWWBPWQPQOM-IQXTZUCASA-N. The full InChI is InChI=1S/C12H19F4N/c1-5-9(11(2,3)4)10(13)6-8(7-17)12(14,15)16/h6-7,9H,5,17H2,1-4H3/b8-7+,10-6+.
What are the key properties of (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine?
(1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine has a molecular weight of 253.28 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-5-ethyl-4-fluoro-6,6-dimethyl-2-(trifluoromethyl)hepta-1,3-dien-1-amine is sourced from PubChem (CID 155261756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).