3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid

C13H13F3O2 — CID 117398801

IUPAC3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1cc(CF)cc(F)c1F)C1CC1
InChIInChI=1S/C13H13F3O2/c14-6-7-3-10(13(16)11(15)4-7)9(5-12(17)18)8-1-2-8/h3-4,8-9H,1-2,5-6H2,(H,17,18)
InChIKeyGCBIUTDGPMUWBE-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.40
Rot. Bonds5

About 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid

3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid (PubChem CID 117398801) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
PubChem CID117398801
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1cc(CF)cc(F)c1F)C1CC1
InChIInChI=1S/C13H13F3O2/c14-6-7-3-10(13(16)11(15)4-7)9(5-12(17)18)8-1-2-8/h3-4,8-9H,1-2,5-6H2,(H,17,18)
InChIKeyGCBIUTDGPMUWBE-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid (CID 117398801) is 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid is O=C(O)CC(c1cc(CF)cc(F)c1F)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid?
The InChIKey is GCBIUTDGPMUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-6-7-3-10(13(16)11(15)4-7)9(5-12(17)18)8-1-2-8/h3-4,8-9H,1-2,5-6H2,(H,17,18).
What are the key properties of 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid?
3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid has a molecular weight of 258.24 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117398801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).