2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile

C8H5ClFNO2 — CID 84776457

IUPAC2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile
SMILESN#CCc1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C8H5ClFNO2/c9-6-7(12)4(1-2-11)3-5(10)8(6)13/h3,12-13H,1H2
InChIKeyJFTQWUMFCSKOSJ-UHFFFAOYSA-N
MW201.58 g/mol
LogP1.96
Rot. Bonds1

About 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile

2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile (PubChem CID 84776457) has the molecular formula C8H5ClFNO2 and a molecular weight of 201.58 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile
PubChem CID84776457
Molecular FormulaC8H5ClFNO2
Molecular Weight201.58 g/mol
Exact Mass201.00
IUPAC Name2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile
SMILESN#CCc1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C8H5ClFNO2/c9-6-7(12)4(1-2-11)3-5(10)8(6)13/h3,12-13H,1H2
InChIKeyJFTQWUMFCSKOSJ-UHFFFAOYSA-N
XLogP1.96
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.58
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile (CID 84776457) is 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile is N#CCc1cc(F)c(O)c(Cl)c1O.
What is the InChIKey of 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile?
The InChIKey is JFTQWUMFCSKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO2/c9-6-7(12)4(1-2-11)3-5(10)8(6)13/h3,12-13H,1H2.
What are the key properties of 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile?
2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile has a molecular weight of 201.58 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)acetonitrile is sourced from PubChem (CID 84776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).