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

C16H14FNO2 — CID 107720579

IUPAC2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](O)c1ccc(OCc2ccccc2C#N)cc1F
InChIInChI=1S/C16H14FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m0/s1
InChIKeySPGUQJFYDMDLJA-NSHDSACASA-N
MW271.29 g/mol
LogP3.33
Rot. Bonds4

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

2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (PubChem CID 107720579) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
PubChem CID107720579
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@H](O)c1ccc(OCc2ccccc2C#N)cc1F
InChIInChI=1S/C16H14FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m0/s1
InChIKeySPGUQJFYDMDLJA-NSHDSACASA-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

4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
(1R)-1-[2-fluoro-4-(pyrimidin-2-ylmethoxy)phenyl]ethanol
CID 107720035
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
(1R)-1-[4-[(2,4-dichlorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107720070
(1S)-1-[4-[(5-bromo-2-fluorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107720483
1-[4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107719703
(1R)-1-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]ethanol
CID 107719922
(1R)-1-[2-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 107720145
(1R)-1-[2-fluoro-4-(phenylmethoxymethoxy)phenyl]ethanol
CID 107720224
(1R)-1-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 107720186
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (CID 107720579) is 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is C[C@H](O)c1ccc(OCc2ccccc2C#N)cc1F.
What is the InChIKey of 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The InChIKey is SPGUQJFYDMDLJA-NSHDSACASA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
2-[[3-fluoro-4-[(1S)-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 2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107720579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).