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

C16H14FNO3 — CID 78938589

IUPAC4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1cccc(F)c1[C@H](C)O
InChIInChI=1S/C16H14FNO3/c1-10(19)16-12(17)4-3-5-14(16)21-13-7-6-11(9-18)8-15(13)20-2/h3-8,10,19H,1-2H3/t10-/m0/s1
InChIKeyWBNMVAWPBLSXJN-JTQLQIEISA-N
MW287.29 g/mol
LogP3.55
Rot. Bonds4

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

4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile (PubChem CID 78938589) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
PubChem CID78938589
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1cccc(F)c1[C@H](C)O
InChIInChI=1S/C16H14FNO3/c1-10(19)16-12(17)4-3-5-14(16)21-13-7-6-11(9-18)8-15(13)20-2/h3-8,10,19H,1-2H3/t10-/m0/s1
InChIKeyWBNMVAWPBLSXJN-JTQLQIEISA-N
XLogP3.55
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-6-(2-methoxy-4-methylphenoxy)phenyl]ethanol
CID 43506269
3-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372254
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941465
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
1-[2-(2-bromo-4-methoxyphenoxy)-6-fluorophenyl]ethanol
CID 104707954
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile (CID 78938589) is 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1cccc(F)c1[C@H](C)O.
What is the InChIKey of 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile?
The InChIKey is WBNMVAWPBLSXJN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14FNO3/c1-10(19)16-12(17)4-3-5-14(16)21-13-7-6-11(9-18)8-15(13)20-2/h3-8,10,19H,1-2H3/t10-/m0/s1.
What are the key properties of 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile?
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile has a molecular weight of 287.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 78938589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).