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

C9H7ClFNO2 — CID 84784269

IUPAC3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C9H7ClFNO2/c10-7-8(13)5(2-1-3-12)4-6(11)9(7)14/h4,13-14H,1-2H2
InChIKeyBSCDWXYMYCZCGM-UHFFFAOYSA-N
MW215.61 g/mol
LogP2.35
Rot. Bonds2

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

3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile (PubChem CID 84784269) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile
PubChem CID84784269
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(F)c(O)c(Cl)c1O
InChIInChI=1S/C9H7ClFNO2/c10-7-8(13)5(2-1-3-12)4-6(11)9(7)14/h4,13-14H,1-2H2
InChIKeyBSCDWXYMYCZCGM-UHFFFAOYSA-N
XLogP2.35
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile?
The IUPAC name of 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile (CID 84784269) is 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile is N#CCCc1cc(F)c(O)c(Cl)c1O.
What is the InChIKey of 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile?
The InChIKey is BSCDWXYMYCZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-7-8(13)5(2-1-3-12)4-6(11)9(7)14/h4,13-14H,1-2H2.
What are the key properties of 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile?
3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile has a molecular weight of 215.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanenitrile is sourced from PubChem (CID 84784269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).