3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid

C10H6F3NO2 — CID 165497155

IUPAC3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid
SMILESN#Cc1cc(F)cc(CC(F)(F)C(=O)O)c1
InChIInChI=1S/C10H6F3NO2/c11-8-2-6(1-7(3-8)5-14)4-10(12,13)9(15)16/h1-3H,4H2,(H,15,16)
InChIKeyUOSOSBBQAQPRFG-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.96
Rot. Bonds3

About 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid

3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid (PubChem CID 165497155) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid
PubChem CID165497155
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid
SMILESN#Cc1cc(F)cc(CC(F)(F)C(=O)O)c1
InChIInChI=1S/C10H6F3NO2/c11-8-2-6(1-7(3-8)5-14)4-10(12,13)9(15)16/h1-3H,4H2,(H,15,16)
InChIKeyUOSOSBBQAQPRFG-UHFFFAOYSA-N
XLogP1.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid (CID 165497155) is 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid is N#Cc1cc(F)cc(CC(F)(F)C(=O)O)c1.
What is the InChIKey of 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid?
The InChIKey is UOSOSBBQAQPRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c11-8-2-6(1-7(3-8)5-14)4-10(12,13)9(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid?
3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid has a molecular weight of 229.16 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 165497155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).