4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

C16H14FNO2 — CID 78930543

IUPAC4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C16H14FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-14-8-12(9-18)2-7-16(14)17/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyBWSFZPPDVKXCFZ-LLVKDONJSA-N
MW271.29 g/mol
LogP3.33
Rot. Bonds4

About 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (PubChem CID 78930543) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
PubChem CID78930543
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C16H14FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-14-8-12(9-18)2-7-16(14)17/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyBWSFZPPDVKXCFZ-LLVKDONJSA-N
XLogP3.33
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethanol
CID 78930848
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
(1R)-1-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanol
CID 104980144
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
1-[4-[(2,4-difluorophenyl)methoxy]phenyl]ethanol
CID 62196202
4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
CID 24707921
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
CID 24705446
[3-[(5-cyano-2-fluorophenyl)methoxy]-5-fluorophenyl]boronic acid
CID 81314241

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (CID 78930543) is 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is C[C@@H](O)c1ccc(OCc2cc(C#N)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The InChIKey is BWSFZPPDVKXCFZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-14-8-12(9-18)2-7-16(14)17/h2-8,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile has a molecular weight of 271.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 78930543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).