2-(4-fluorophenyl)-2-methoxyacetonitrile

C9H8FNO — CID 56828113

IUPAC2-(4-fluorophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,1H3
InChIKeyAXZDZULCUNJNHT-UHFFFAOYSA-N
MW165.17 g/mol
LogP2.04
Rot. Bonds2

About 2-(4-fluorophenyl)-2-methoxyacetonitrile

2-(4-fluorophenyl)-2-methoxyacetonitrile (PubChem CID 56828113) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-methoxyacetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-methoxyacetonitrile
PubChem CID56828113
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name2-(4-fluorophenyl)-2-methoxyacetonitrile
SMILESCOC(C#N)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,1H3
InChIKeyAXZDZULCUNJNHT-UHFFFAOYSA-N
XLogP2.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluorophenyl)-2-methoxyacetonitrile 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

Styrene Oxide
CID 7276
(S)-styrene oxide
CID 114946
(+)-Styrene oxide
CID 114705
Benzene, (1-ethoxyethyl)-
CID 18693
3-(Benzyloxy)propionitrile
CID 80620
2H-Pyran, 3,6-dihydro-4-methyl-2-phenyl-
CID 108443
4-(Methoxymethyl)benzonitrile
CID 13285141
(1S,2S)-(-)-1-Phenylpropylene oxide
CID 119448
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
Trans-phenylpropylene oxide
CID 123339
(1-Methoxyethyl)benzene
CID 19913
2-Methoxy-2-phenylacetonitrile
CID 320056

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-methoxyacetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-methoxyacetonitrile (CID 56828113) is 2-(4-fluorophenyl)-2-methoxyacetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-methoxyacetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-methoxyacetonitrile is COC(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-methoxyacetonitrile?
The InChIKey is AXZDZULCUNJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-methoxyacetonitrile?
2-(4-fluorophenyl)-2-methoxyacetonitrile has a molecular weight of 165.17 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-methoxyacetonitrile is sourced from PubChem (CID 56828113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).