3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile

C17H16FNO — CID 43657438

IUPAC3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h4-9,11H,1-3H3
InChIKeyMRDLHCABLIHDDJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.92
Rot. Bonds3

About 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile

3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (PubChem CID 43657438) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
PubChem CID43657438
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h4-9,11H,1-3H3
InChIKeyMRDLHCABLIHDDJ-UHFFFAOYSA-N
XLogP4.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
1-[3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-N-methylmethanamine
CID 43282865
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 61296742
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (CID 43657438) is 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is Cc1ccc(C(C)C)c(Oc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The InChIKey is MRDLHCABLIHDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-11(2)14-6-4-12(3)8-17(14)20-16-7-5-13(10-19)9-15(16)18/h4-9,11H,1-3H3.
What are the key properties of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 43657438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).