3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile

C16H13F2NO2 — CID 109416164

IUPAC3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
SMILESCc1cc(F)ccc1C(O)COc1ccc(C#N)cc1F
InChIInChI=1S/C16H13F2NO2/c1-10-6-12(17)3-4-13(10)15(20)9-21-16-5-2-11(8-19)7-14(16)18/h2-7,15,20H,9H2,1H3
InChIKeyBIWZWSXGBGJTLK-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.26
Rot. Bonds4

About 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile

3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile (PubChem CID 109416164) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
PubChem CID109416164
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
SMILESCc1cc(F)ccc1C(O)COc1ccc(C#N)cc1F
InChIInChI=1S/C16H13F2NO2/c1-10-6-12(17)3-4-13(10)15(20)9-21-16-5-2-11(8-19)7-14(16)18/h2-7,15,20H,9H2,1H3
InChIKeyBIWZWSXGBGJTLK-UHFFFAOYSA-N
XLogP3.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670198
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
1-(2,4-difluorophenyl)-2-(2-fluorophenoxy)ethanol
CID 109412665
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
2-(2,4-difluorophenoxy)-1-(2,5-dimethoxyphenyl)ethanol
CID 110907757

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile (CID 109416164) is 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile is Cc1cc(F)ccc1C(O)COc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile?
The InChIKey is BIWZWSXGBGJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c1-10-6-12(17)3-4-13(10)15(20)9-21-16-5-2-11(8-19)7-14(16)18/h2-7,15,20H,9H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile?
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile has a molecular weight of 289.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile is sourced from PubChem (CID 109416164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).