(E)-N,N-diethyl-2,2-difluorooct-3-enamide

C12H21F2NO — CID 46914625

IUPAC(E)-N,N-diethyl-2,2-difluorooct-3-enamide
SMILESCCCC/C=C/C(F)(F)C(=O)N(CC)CC
InChIInChI=1S/C12H21F2NO/c1-4-7-8-9-10-12(13,14)11(16)15(5-2)6-3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyPSPYMSZYHRONAL-MDZDMXLPSA-N
MW233.30 g/mol
LogP3.24
Rot. Bonds7

About (E)-N,N-diethyl-2,2-difluorooct-3-enamide

(E)-N,N-diethyl-2,2-difluorooct-3-enamide (PubChem CID 46914625) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is (E)-N,N-diethyl-2,2-difluorooct-3-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-2,2-difluorooct-3-enamide
PubChem CID46914625
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name(E)-N,N-diethyl-2,2-difluorooct-3-enamide
SMILESCCCC/C=C/C(F)(F)C(=O)N(CC)CC
InChIInChI=1S/C12H21F2NO/c1-4-7-8-9-10-12(13,14)11(16)15(5-2)6-3/h9-10H,4-8H2,1-3H3/b10-9+
InChIKeyPSPYMSZYHRONAL-MDZDMXLPSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-2,2-difluorooct-3-enamide?
The IUPAC name of (E)-N,N-diethyl-2,2-difluorooct-3-enamide (CID 46914625) is (E)-N,N-diethyl-2,2-difluorooct-3-enamide.
What is the SMILES notation for (E)-N,N-diethyl-2,2-difluorooct-3-enamide?
The canonical SMILES for (E)-N,N-diethyl-2,2-difluorooct-3-enamide is CCCC/C=C/C(F)(F)C(=O)N(CC)CC.
What is the InChIKey of (E)-N,N-diethyl-2,2-difluorooct-3-enamide?
The InChIKey is PSPYMSZYHRONAL-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-4-7-8-9-10-12(13,14)11(16)15(5-2)6-3/h9-10H,4-8H2,1-3H3/b10-9+.
What are the key properties of (E)-N,N-diethyl-2,2-difluorooct-3-enamide?
(E)-N,N-diethyl-2,2-difluorooct-3-enamide has a molecular weight of 233.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-2,2-difluorooct-3-enamide is sourced from PubChem (CID 46914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).