3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile

C14H14F3NO3 — CID 174930976

IUPAC3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
SMILESCCCC(=O)CC(=O)O.N#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3N.C6H10O3/c9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3-5(7)4-6(8)9/h1-4H;2-4H2,1H3,(H,8,9)
InChIKeyYLBVYRILSKNKNX-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.41
Rot. Bonds4

About 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile

3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile (PubChem CID 174930976) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
PubChem CID174930976
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
SMILESCCCC(=O)CC(=O)O.N#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3N.C6H10O3/c9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3-5(7)4-6(8)9/h1-4H;2-4H2,1H3,(H,8,9)
InChIKeyYLBVYRILSKNKNX-UHFFFAOYSA-N
XLogP3.41
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.41
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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Related Compounds

3-oxohexanoic acid;2,4,5-tris(fluoromethyl)benzonitrile
CID 174930975
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
benzonitrile;butanoic acid
CID 67781984
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
3-(2-oxopentoxy)benzonitrile
CID 62044494
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile (CID 174930976) is 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile is CCCC(=O)CC(=O)O.N#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile?
The InChIKey is YLBVYRILSKNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N.C6H10O3/c9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-3-5(7)4-6(8)9/h1-4H;2-4H2,1H3,(H,8,9).
What are the key properties of 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile?
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile has a molecular weight of 301.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174930976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).