N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide

C10H15F2NO2 — CID 142607460

IUPACN-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide
SMILESCC(=O)/C(C)=C(\N(C)C(C)=O)C(C)(F)F
InChIInChI=1S/C10H15F2NO2/c1-6(7(2)14)9(10(4,11)12)13(5)8(3)15/h1-5H3/b9-6-
InChIKeyKNKUQQZLNHXSHC-TWGQIWQCSA-N
MW219.23 g/mol
LogP1.98
Rot. Bonds3

About N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide

N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide (PubChem CID 142607460) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide
PubChem CID142607460
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC NameN-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide
SMILESCC(=O)/C(C)=C(\N(C)C(C)=O)C(C)(F)F
InChIInChI=1S/C10H15F2NO2/c1-6(7(2)14)9(10(4,11)12)13(5)8(3)15/h1-5H3/b9-6-
InChIKeyKNKUQQZLNHXSHC-TWGQIWQCSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide?
The IUPAC name of N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide (CID 142607460) is N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide is CC(=O)/C(C)=C(\N(C)C(C)=O)C(C)(F)F.
What is the InChIKey of N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide?
The InChIKey is KNKUQQZLNHXSHC-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-6(7(2)14)9(10(4,11)12)13(5)8(3)15/h1-5H3/b9-6-.
What are the key properties of N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide?
N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide has a molecular weight of 219.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,2-difluoro-4-methyl-5-oxohex-3-en-3-yl]-N-methylacetamide is sourced from PubChem (CID 142607460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).