3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile

C16H18F3NO3 — CID 174930975

IUPAC3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile
SMILESCCCC(=O)CC(=O)O.N#Cc1cc(CF)c(CF)cc1CF
InChIInChI=1S/C10H8F3N.C6H10O3/c11-3-7-1-9(5-13)10(6-14)2-8(7)4-12;1-2-3-5(7)4-6(8)9/h1-2H,3-5H2;2-4H2,1H3,(H,8,9)
InChIKeyNFQZXLWWKRMXIM-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.80
Rot. Bonds7

About 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile

3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile (PubChem CID 174930975) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile
PubChem CID174930975
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile
SMILESCCCC(=O)CC(=O)O.N#Cc1cc(CF)c(CF)cc1CF
InChIInChI=1S/C10H8F3N.C6H10O3/c11-3-7-1-9(5-13)10(6-14)2-8(7)4-12;1-2-3-5(7)4-6(8)9/h1-2H,3-5H2;2-4H2,1H3,(H,8,9)
InChIKeyNFQZXLWWKRMXIM-UHFFFAOYSA-N
XLogP3.80
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile?
The IUPAC name of 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile (CID 174930975) is 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile.
What is the SMILES notation for 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile?
The canonical SMILES for 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile is CCCC(=O)CC(=O)O.N#Cc1cc(CF)c(CF)cc1CF.
What is the InChIKey of 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile?
The InChIKey is NFQZXLWWKRMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N.C6H10O3/c11-3-7-1-9(5-13)10(6-14)2-8(7)4-12;1-2-3-5(7)4-6(8)9/h1-2H,3-5H2;2-4H2,1H3,(H,8,9).
What are the key properties of 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile?
3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile has a molecular weight of 329.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile is sourced from PubChem (CID 174930975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).