4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile

C16H11FN2O — CID 65470191

IUPAC4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(F)cc1C#N
InChIInChI=1S/C16H11FN2O/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7H,1-2H3
InChIKeyLFHDGPWXEPNSCI-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.98
Rot. Bonds2

About 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile

4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile (PubChem CID 65470191) has the molecular formula C16H11FN2O and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
PubChem CID65470191
Molecular FormulaC16H11FN2O
Molecular Weight266.27 g/mol
Exact Mass266.09
IUPAC Name4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(F)cc1C#N
InChIInChI=1S/C16H11FN2O/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7H,1-2H3
InChIKeyLFHDGPWXEPNSCI-UHFFFAOYSA-N
XLogP3.98
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
5-fluoro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855784
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 65455245
2-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 63668027
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
4-(4-amino-2-iodophenoxy)-3,5-dimethylbenzonitrile
CID 66095649
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile (CID 65470191) is 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc(F)cc1C#N.
What is the InChIKey of 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is LFHDGPWXEPNSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7H,1-2H3.
What are the key properties of 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile?
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 266.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65470191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).