3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid

C11H12F3NO2 — CID 155298020

IUPAC3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid
SMILESCC(C)c1cnc(C(F)(F)CC(=O)O)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-6(2)7-3-8(12)10(15-5-7)11(13,14)4-9(16)17/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyICPBEZHRYBOEDD-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.91
Rot. Bonds4

About 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid

3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid (PubChem CID 155298020) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid
PubChem CID155298020
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid
SMILESCC(C)c1cnc(C(F)(F)CC(=O)O)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-6(2)7-3-8(12)10(15-5-7)11(13,14)4-9(16)17/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyICPBEZHRYBOEDD-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid (CID 155298020) is 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid is CC(C)c1cnc(C(F)(F)CC(=O)O)c(F)c1.
What is the InChIKey of 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid?
The InChIKey is ICPBEZHRYBOEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6(2)7-3-8(12)10(15-5-7)11(13,14)4-9(16)17/h3,5-6H,4H2,1-2H3,(H,16,17).
What are the key properties of 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid?
3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(3-fluoro-5-propan-2-yl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 155298020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).