2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile

C15H12FNO2 — CID 78941465

IUPAC2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@H](O)c1c(F)cccc1Oc1ccccc1C#N
InChIInChI=1S/C15H12FNO2/c1-10(18)15-12(16)6-4-8-14(15)19-13-7-3-2-5-11(13)9-17/h2-8,10,18H,1H3/t10-/m0/s1
InChIKeyVWWIANNHCUXLRH-JTQLQIEISA-N
MW257.26 g/mol
LogP3.54
Rot. Bonds3

About 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile

2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile (PubChem CID 78941465) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
PubChem CID78941465
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@H](O)c1c(F)cccc1Oc1ccccc1C#N
InChIInChI=1S/C15H12FNO2/c1-10(18)15-12(16)6-4-8-14(15)19-13-7-3-2-5-11(13)9-17/h2-8,10,18H,1H3/t10-/m0/s1
InChIKeyVWWIANNHCUXLRH-JTQLQIEISA-N
XLogP3.54
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-6-(2-methylphenoxy)phenyl]ethanol
CID 43506466
(1S)-1-[2-fluoro-6-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 78941712
1-[2-fluoro-6-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 43506529
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
1-(2-fluoro-6-naphthalen-1-yloxyphenyl)ethanol
CID 43506509
2-(2-cyanophenoxy)benzonitrile
CID 13435570
1-[2-fluoro-6-(2-nitrophenoxy)phenyl]ethanol
CID 61031657
1-[2-fluoro-6-(4-fluorophenoxy)phenyl]ethanol
CID 43506471
(1S)-1-[2-(2,3-dichlorophenoxy)-6-fluorophenyl]ethanol
CID 55185227
2-[4-(1-hydroxyethyl)phenoxy]benzonitrile
CID 43506326
1-[2-fluoro-6-(2-fluoro-5-methylphenoxy)phenyl]ethanol
CID 64854056

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The IUPAC name of 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile (CID 78941465) is 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The canonical SMILES for 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile is C[C@H](O)c1c(F)cccc1Oc1ccccc1C#N.
What is the InChIKey of 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The InChIKey is VWWIANNHCUXLRH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12FNO2/c1-10(18)15-12(16)6-4-8-14(15)19-13-7-3-2-5-11(13)9-17/h2-8,10,18H,1H3/t10-/m0/s1.
What are the key properties of 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile has a molecular weight of 257.26 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile is sourced from PubChem (CID 78941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).