(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine

C13H19F2N — CID 166907459

IUPAC(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine
SMILESC=C(C)CC(=C)NC/C=C\C(=C/C)C(F)F
InChIInChI=1S/C13H19F2N/c1-5-12(13(14)15)7-6-8-16-11(4)9-10(2)3/h5-7,13,16H,2,4,8-9H2,1,3H3/b7-6-,12-5+
InChIKeyKMOIVJAGVLWIAB-BZNMCICSSA-N
MW227.30 g/mol
LogP3.82
Rot. Bonds7

About (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine

(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine (PubChem CID 166907459) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine
PubChem CID166907459
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine
SMILESC=C(C)CC(=C)NC/C=C\C(=C/C)C(F)F
InChIInChI=1S/C13H19F2N/c1-5-12(13(14)15)7-6-8-16-11(4)9-10(2)3/h5-7,13,16H,2,4,8-9H2,1,3H3/b7-6-,12-5+
InChIKeyKMOIVJAGVLWIAB-BZNMCICSSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine (CID 166907459) is (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine is C=C(C)CC(=C)NC/C=C\C(=C/C)C(F)F.
What is the InChIKey of (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine?
The InChIKey is KMOIVJAGVLWIAB-BZNMCICSSA-N. The full InChI is InChI=1S/C13H19F2N/c1-5-12(13(14)15)7-6-8-16-11(4)9-10(2)3/h5-7,13,16H,2,4,8-9H2,1,3H3/b7-6-,12-5+.
What are the key properties of (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine?
(2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(difluoromethyl)-N-(4-methylpenta-1,4-dien-2-yl)hexa-2,4-dien-1-amine is sourced from PubChem (CID 166907459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).