2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile

C9H8FNO2 — CID 107698327

IUPAC2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(F)cc1CO
InChIInChI=1S/C9H8FNO2/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5,12H,4,6H2
InChIKeyIWHUZZRGCBZQEQ-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.22
Rot. Bonds3

About 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile

2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile (PubChem CID 107698327) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile
PubChem CID107698327
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(F)cc1CO
InChIInChI=1S/C9H8FNO2/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5,12H,4,6H2
InChIKeyIWHUZZRGCBZQEQ-UHFFFAOYSA-N
XLogP1.22
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495
2-(2-chloro-5-fluorophenoxy)acetonitrile
CID 91656530
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
[5-fluoro-2-(2-methylsulfanylethoxy)phenyl]methanol
CID 107698407
[5-fluoro-2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 107698416
[2-(cyclohexylmethoxy)-5-fluorophenyl]methanol
CID 107698568
[5-fluoro-2-[(2-methylphenyl)methoxy]phenyl]methanol
CID 107698567
[5-fluoro-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 107698387
[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]methanol
CID 107698577

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile (CID 107698327) is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile is N#CCOc1ccc(F)cc1CO.
What is the InChIKey of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile?
The InChIKey is IWHUZZRGCBZQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5,12H,4,6H2.
What are the key properties of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile?
2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile has a molecular weight of 181.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile is sourced from PubChem (CID 107698327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).