2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile

C9H7F2NO2 — CID 117288174

IUPAC2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(F)c(O)c1F
InChIInChI=1S/C9H7F2NO2/c1-14-6-4-5(2-3-12)7(10)9(13)8(6)11/h4,13H,2H2,1H3
InChIKeyBEVUZJHRJLIJCC-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.75
Rot. Bonds2

About 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile

2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile (PubChem CID 117288174) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
PubChem CID117288174
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(F)c(O)c1F
InChIInChI=1S/C9H7F2NO2/c1-14-6-4-5(2-3-12)7(10)9(13)8(6)11/h4,13H,2H2,1H3
InChIKeyBEVUZJHRJLIJCC-UHFFFAOYSA-N
XLogP1.75
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2,6-difluoro-3-methoxy-5-[2-(methylamino)ethyl]phenol
CID 117309032
2-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)acetonitrile
CID 117282299
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972
2-(2-acetyl-5-hydroxy-4-methoxyphenyl)acetonitrile
CID 11095744
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile (CID 117288174) is 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile is COc1cc(CC#N)c(F)c(O)c1F.
What is the InChIKey of 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile?
The InChIKey is BEVUZJHRJLIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c1-14-6-4-5(2-3-12)7(10)9(13)8(6)11/h4,13H,2H2,1H3.
What are the key properties of 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile?
2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile has a molecular weight of 199.16 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)acetonitrile is sourced from PubChem (CID 117288174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).