4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile

C14H14F3NO2 — CID 115468246

IUPAC4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-10(19)4-2-3-7-20-13-6-5-11(9-18)8-12(13)14(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyODICTTKTHLGSQU-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.72
Rot. Bonds6

About 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile

4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115468246) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115468246
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-10(19)4-2-3-7-20-13-6-5-11(9-18)8-12(13)14(15,16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyODICTTKTHLGSQU-UHFFFAOYSA-N
XLogP3.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
3-(5-oxohexoxy)benzonitrile
CID 62030651
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile (CID 115468246) is 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile is CC(=O)CCCCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is ODICTTKTHLGSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-10(19)4-2-3-7-20-13-6-5-11(9-18)8-12(13)14(15,16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile?
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 285.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).