4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile

C12H10F3NO2 — CID 115468237

IUPAC4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-8(17)4-5-18-11-3-2-9(7-16)6-10(11)12(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyKUKKNYXKIOVNSK-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.93
Rot. Bonds4

About 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile

4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115468237) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115468237
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)CCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-8(17)4-5-18-11-3-2-9(7-16)6-10(11)12(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyKUKKNYXKIOVNSK-UHFFFAOYSA-N
XLogP2.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile (CID 115468237) is 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile is CC(=O)CCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is KUKKNYXKIOVNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-8(17)4-5-18-11-3-2-9(7-16)6-10(11)12(13,14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile?
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 257.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).