(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine

C13H21F2N — CID 166795971

IUPAC(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine
SMILESC=C/C=C\C=C(/C)CN(C)CC(F)(F)CC
InChIInChI=1S/C13H21F2N/c1-5-7-8-9-12(3)10-16(4)11-13(14,15)6-2/h5,7-9H,1,6,10-11H2,2-4H3/b8-7-,12-9+
InChIKeyJRUZSXCDUBFYLV-HVTAIUIQSA-N
MW229.31 g/mol
LogP3.65
Rot. Bonds7

About (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine

(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine (PubChem CID 166795971) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine
PubChem CID166795971
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine
SMILESC=C/C=C\C=C(/C)CN(C)CC(F)(F)CC
InChIInChI=1S/C13H21F2N/c1-5-7-8-9-12(3)10-16(4)11-13(14,15)6-2/h5,7-9H,1,6,10-11H2,2-4H3/b8-7-,12-9+
InChIKeyJRUZSXCDUBFYLV-HVTAIUIQSA-N
XLogP3.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine (CID 166795971) is (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine is C=C/C=C\C=C(/C)CN(C)CC(F)(F)CC.
What is the InChIKey of (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine?
The InChIKey is JRUZSXCDUBFYLV-HVTAIUIQSA-N. The full InChI is InChI=1S/C13H21F2N/c1-5-7-8-9-12(3)10-16(4)11-13(14,15)6-2/h5,7-9H,1,6,10-11H2,2-4H3/b8-7-,12-9+.
What are the key properties of (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine?
(2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-(2,2-difluorobutyl)-N,2-dimethylhepta-2,4,6-trien-1-amine is sourced from PubChem (CID 166795971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).