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

C17H16FNO — CID 43657439

IUPAC3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2F)ccc1C(C)C
InChIInChI=1S/C17H16FNO/c1-11(2)15-6-5-14(8-12(15)3)20-17-7-4-13(10-19)9-16(17)18/h4-9,11H,1-3H3
InChIKeyCFVQTTATEFJECH-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.92
Rot. Bonds3

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

3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile (PubChem CID 43657439) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
PubChem CID43657439
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2F)ccc1C(C)C
InChIInChI=1S/C17H16FNO/c1-11(2)15-6-5-14(8-12(15)3)20-17-7-4-13(10-19)9-16(17)18/h4-9,11H,1-3H3
InChIKeyCFVQTTATEFJECH-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-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
CID 107665547
1,2-difluoro-4-methyl-5-(3-methyl-4-propan-2-ylphenoxy)benzene
CID 177076482
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
5-fluoro-4-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 103590913
3-fluoro-4-[[6-(1-hydroxyethyl)-3-pyridinyl]oxy]benzonitrile
CID 107666140
4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941631
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile (CID 43657439) is 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile is Cc1cc(Oc2ccc(C#N)cc2F)ccc1C(C)C.
What is the InChIKey of 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The InChIKey is CFVQTTATEFJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-11(2)15-6-5-14(8-12(15)3)20-17-7-4-13(10-19)9-16(17)18/h4-9,11H,1-3H3.
What are the key properties of 3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
3-fluoro-4-(3-methyl-4-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-(3-methyl-4-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 43657439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).