2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile

C12H14FNO2 — CID 63067853

IUPAC2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(F)ccc1C(C)O
InChIInChI=1S/C12H14FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3
InChIKeyCEXWOYVGWZZXIH-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.56
Rot. Bonds4

About 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile

2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile (PubChem CID 63067853) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
PubChem CID63067853
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(F)ccc1C(C)O
InChIInChI=1S/C12H14FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3
InChIKeyCEXWOYVGWZZXIH-UHFFFAOYSA-N
XLogP2.56
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
CID 102948824
2-(2-acetyl-5-fluorophenoxy)butanenitrile
CID 63067645
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylpropanamide
CID 78934187
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55190404
N,N-diethyl-2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]propanamide
CID 63067505
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]propanamide
CID 63366141
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914
(1S)-1-[4-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63366184
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
2-[2-[(1S)-1-hydroxyethyl]naphthalen-1-yl]oxybutanenitrile
CID 63365505
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
CID 102946884

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile?
The IUPAC name of 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile (CID 63067853) is 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile?
The canonical SMILES for 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile is CCC(C#N)Oc1cc(F)ccc1C(C)O.
What is the InChIKey of 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile?
The InChIKey is CEXWOYVGWZZXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10,15H,3H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile?
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile has a molecular weight of 223.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile is sourced from PubChem (CID 63067853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).