2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile

C17H16FNO2 — CID 107882405

IUPAC2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H16FNO2/c1-2-17(20)13-4-6-15(7-5-13)21-11-12-3-8-16(18)14(9-12)10-19/h3-9,17,20H,2,11H2,1H3/t17-/m1/s1
InChIKeyQKWNXZPRQQOWQY-QGZVFWFLSA-N
MW285.32 g/mol
LogP3.72
Rot. Bonds5

About 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile

2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile (PubChem CID 107882405) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
PubChem CID107882405
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H16FNO2/c1-2-17(20)13-4-6-15(7-5-13)21-11-12-3-8-16(18)14(9-12)10-19/h3-9,17,20H,2,11H2,1H3/t17-/m1/s1
InChIKeyQKWNXZPRQQOWQY-QGZVFWFLSA-N
XLogP3.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
5-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107879536
5-[(1-ethylpyrazol-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 114013035
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
1-[4-[(4-iodophenyl)methoxy]phenyl]propan-1-ol
CID 65476802
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
CID 58327091

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile (CID 107882405) is 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile is CC[C@@H](O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
The InChIKey is QKWNXZPRQQOWQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-17(20)13-4-6-15(7-5-13)21-11-12-3-8-16(18)14(9-12)10-19/h3-9,17,20H,2,11H2,1H3/t17-/m1/s1.
What are the key properties of 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile?
2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107882405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).