(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane

C8H15F2NO — CID 178134131

IUPAC(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane
SMILESC=C(N)/C(=C\C)OC(F)F.CC
InChIInChI=1S/C6H9F2NO.C2H6/c1-3-5(4(2)9)10-6(7)8;1-2/h3,6H,2,9H2,1H3;1-2H3/b5-3+;
InChIKeyGZZZKJAMODEOOE-WGCWOXMQSA-N
MW179.21 g/mol
LogP2.63
Rot. Bonds3

About (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane

(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane (PubChem CID 178134131) has the molecular formula C8H15F2NO and a molecular weight of 179.21 g/mol. Its IUPAC name is (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane.

Molecular Properties

Compound Name(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane
PubChem CID178134131
Molecular FormulaC8H15F2NO
Molecular Weight179.21 g/mol
Exact Mass179.11
IUPAC Name(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane
SMILESC=C(N)/C(=C\C)OC(F)F.CC
InChIInChI=1S/C6H9F2NO.C2H6/c1-3-5(4(2)9)10-6(7)8;1-2/h3,6H,2,9H2,1H3;1-2H3/b5-3+;
InChIKeyGZZZKJAMODEOOE-WGCWOXMQSA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane?
The IUPAC name of (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane (CID 178134131) is (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane.
What is the SMILES notation for (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane?
The canonical SMILES for (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane is C=C(N)/C(=C\C)OC(F)F.CC.
What is the InChIKey of (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane?
The InChIKey is GZZZKJAMODEOOE-WGCWOXMQSA-N. The full InChI is InChI=1S/C6H9F2NO.C2H6/c1-3-5(4(2)9)10-6(7)8;1-2/h3,6H,2,9H2,1H3;1-2H3/b5-3+;.
What are the key properties of (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane?
(3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane has a molecular weight of 179.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethoxy)penta-1,3-dien-2-amine;ethane is sourced from PubChem (CID 178134131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).