3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile

C12H12FNO2 — CID 107666517

IUPAC3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
SMILESCC(=O)CC(C)Oc1ccc(C#N)cc1F
InChIInChI=1S/C12H12FNO2/c1-8(15)5-9(2)16-12-4-3-10(7-14)6-11(12)13/h3-4,6,9H,5H2,1-2H3
InChIKeyRFLZXFUSBUTXMF-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.44
Rot. Bonds4

About 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile

3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile (PubChem CID 107666517) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
PubChem CID107666517
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile
SMILESCC(=O)CC(C)Oc1ccc(C#N)cc1F
InChIInChI=1S/C12H12FNO2/c1-8(15)5-9(2)16-12-4-3-10(7-14)6-11(12)13/h3-4,6,9H,5H2,1-2H3
InChIKeyRFLZXFUSBUTXMF-UHFFFAOYSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyano-2-fluorophenoxy)-3-methoxypropanoic acid
CID 107670033
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
N-butyl-2-(4-cyano-2-fluorophenoxy)propanamide
CID 103792212
2-(4-cyano-2-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 103792142
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile (CID 107666517) is 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile is CC(=O)CC(C)Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile?
The InChIKey is RFLZXFUSBUTXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8(15)5-9(2)16-12-4-3-10(7-14)6-11(12)13/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile?
3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile has a molecular weight of 221.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-oxopentan-2-yloxy)benzonitrile is sourced from PubChem (CID 107666517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).