3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile

C11H10FNO — CID 103793496

IUPAC3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
SMILESC=C(C)COc1ccc(C#N)cc1F
InChIInChI=1S/C11H10FNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3
InChIKeyXSFQTMGXZVOSFN-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.65
Rot. Bonds3

About 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile

3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile (PubChem CID 103793496) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
PubChem CID103793496
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
SMILESC=C(C)COc1ccc(C#N)cc1F
InChIInChI=1S/C11H10FNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3
InChIKeyXSFQTMGXZVOSFN-UHFFFAOYSA-N
XLogP2.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
2-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 107692680
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile (CID 103793496) is 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile is C=C(C)COc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile?
The InChIKey is XSFQTMGXZVOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5H,1,7H2,2H3.
What are the key properties of 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile?
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile has a molecular weight of 191.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile is sourced from PubChem (CID 103793496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).