3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile

C15H12FNO2 — CID 107666030

IUPAC3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@H](O)c1ccccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H12FNO2/c1-10(18)12-4-2-3-5-14(12)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,18H,1H3/t10-/m0/s1
InChIKeyAVSKTYNNNWWKLB-JTQLQIEISA-N
MW257.26 g/mol
LogP3.54
Rot. Bonds3

About 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile

3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile (PubChem CID 107666030) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
PubChem CID107666030
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@H](O)c1ccccc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H12FNO2/c1-10(18)12-4-2-3-5-14(12)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,18H,1H3/t10-/m0/s1
InChIKeyAVSKTYNNNWWKLB-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

3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
3-(3-chloro-2-fluorophenoxy)-4-(1-hydroxyethyl)benzonitrile
CID 116689378
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
(1S)-1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 78941700
1-[3-fluoro-4-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 43506531
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile (CID 107666030) is 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile is C[C@H](O)c1ccccc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
The InChIKey is AVSKTYNNNWWKLB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12FNO2/c1-10(18)12-4-2-3-5-14(12)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,18H,1H3/t10-/m0/s1.
What are the key properties of 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile?
3-fluoro-4-[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 3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile is sourced from PubChem (CID 107666030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).