3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid

C12H13FO3 — CID 117321662

IUPAC3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
SMILESO=C(O)CC(c1cccc(F)c1O)C1CC1
InChIInChI=1S/C12H13FO3/c13-10-3-1-2-8(12(10)16)9(6-11(14)15)7-4-5-7/h1-3,7,9,16H,4-6H2,(H,14,15)
InChIKeyIWJXAHXFWCRJLJ-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.50
Rot. Bonds4

About 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid

3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid (PubChem CID 117321662) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
PubChem CID117321662
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
SMILESO=C(O)CC(c1cccc(F)c1O)C1CC1
InChIInChI=1S/C12H13FO3/c13-10-3-1-2-8(12(10)16)9(6-11(14)15)7-4-5-7/h1-3,7,9,16H,4-6H2,(H,14,15)
InChIKeyIWJXAHXFWCRJLJ-UHFFFAOYSA-N
XLogP2.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
3-cyclopropyl-3-[2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 117388777
3-cyclopropyl-3-[2-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117107758
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
CID 117383305
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid (CID 117321662) is 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid is O=C(O)CC(c1cccc(F)c1O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid?
The InChIKey is IWJXAHXFWCRJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c13-10-3-1-2-8(12(10)16)9(6-11(14)15)7-4-5-7/h1-3,7,9,16H,4-6H2,(H,14,15).
What are the key properties of 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid?
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid has a molecular weight of 224.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 117321662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).