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

C15H12FNO2 — CID 63372254

IUPAC3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@@H](O)c1c(F)cccc1Oc1cccc(C#N)c1
InChIInChI=1S/C15H12FNO2/c1-10(18)15-13(16)6-3-7-14(15)19-12-5-2-4-11(8-12)9-17/h2-8,10,18H,1H3/t10-/m1/s1
InChIKeyKAGSBTPKGJDRBL-SNVBAGLBSA-N
MW257.26 g/mol
LogP3.54
Rot. Bonds3

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

3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile (PubChem CID 63372254) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
PubChem CID63372254
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
SMILESC[C@@H](O)c1c(F)cccc1Oc1cccc(C#N)c1
InChIInChI=1S/C15H12FNO2/c1-10(18)15-13(16)6-3-7-14(15)19-12-5-2-4-11(8-12)9-17/h2-8,10,18H,1H3/t10-/m1/s1
InChIKeyKAGSBTPKGJDRBL-SNVBAGLBSA-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

4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
(1R)-1-[2-(3-chlorophenoxy)-6-fluorophenyl]ethanol
CID 78941643
(1S)-1-[2-(3-bromophenoxy)-6-fluorophenyl]ethanol
CID 78941624
1-[2-fluoro-6-(4-fluorophenoxy)phenyl]ethanol
CID 43506471
2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941465
3-(2-methylsulfanylphenoxy)benzonitrile
CID 102818123
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanol
CID 61032421
(1R)-1-[2-(4-bromo-3,5-dimethylphenoxy)-6-fluorophenyl]ethanol
CID 107724964
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
1-[2-fluoro-6-(2-methylphenoxy)phenyl]ethanol
CID 43506466
3-(2-chlorophenoxy)benzonitrile
CID 22148146
(1R)-1-[2-fluoro-6-(2,4,5-trichlorophenoxy)phenyl]ethanol
CID 63540335

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile?
The IUPAC name of 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile (CID 63372254) is 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile is C[C@@H](O)c1c(F)cccc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile?
The InChIKey is KAGSBTPKGJDRBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12FNO2/c1-10(18)15-13(16)6-3-7-14(15)19-12-5-2-4-11(8-12)9-17/h2-8,10,18H,1H3/t10-/m1/s1.
What are the key properties of 3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile?
3-[3-fluoro-2-[(1R)-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-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile is sourced from PubChem (CID 63372254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).