3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid

C12H10ClF3O2 — CID 117107877

IUPAC3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(F)c(F)c(Cl)c1F)C1CC1
InChIInChI=1S/C12H10ClF3O2/c13-10-11(15)7(3-8(14)12(10)16)6(4-9(17)18)5-1-2-5/h3,5-6H,1-2,4H2,(H,17,18)
InChIKeyXZDCWANONXLVIU-UHFFFAOYSA-N
MW278.66 g/mol
LogP3.73
Rot. Bonds4

About 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid

3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid (PubChem CID 117107877) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
PubChem CID117107877
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Name3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(F)c(F)c(Cl)c1F)C1CC1
InChIInChI=1S/C12H10ClF3O2/c13-10-11(15)7(3-8(14)12(10)16)6(4-9(17)18)5-1-2-5/h3,5-6H,1-2,4H2,(H,17,18)
InChIKeyXZDCWANONXLVIU-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
CID 117398801
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
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-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156
3-(2-chloro-5-fluoro-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117434403
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid (CID 117107877) is 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1cc(F)c(F)c(Cl)c1F)C1CC1.
What is the InChIKey of 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid?
The InChIKey is XZDCWANONXLVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O2/c13-10-11(15)7(3-8(14)12(10)16)6(4-9(17)18)5-1-2-5/h3,5-6H,1-2,4H2,(H,17,18).
What are the key properties of 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid?
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid has a molecular weight of 278.66 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117107877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).