3-(2,5-dichloro-4-fluorophenyl)propanoic acid

C9H7Cl2FO2 — CID 84699843

IUPAC3-(2,5-dichloro-4-fluorophenyl)propanoic acid
SMILESO=C(O)CCc1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C9H7Cl2FO2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyCKQZLDFGXDSQHN-UHFFFAOYSA-N
MW237.06 g/mol
LogP3.15
Rot. Bonds3

About 3-(2,5-dichloro-4-fluorophenyl)propanoic acid

3-(2,5-dichloro-4-fluorophenyl)propanoic acid (PubChem CID 84699843) has the molecular formula C9H7Cl2FO2 and a molecular weight of 237.06 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-4-fluorophenyl)propanoic acid
PubChem CID84699843
Molecular FormulaC9H7Cl2FO2
Molecular Weight237.06 g/mol
Exact Mass235.98
IUPAC Name3-(2,5-dichloro-4-fluorophenyl)propanoic acid
SMILESO=C(O)CCc1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C9H7Cl2FO2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyCKQZLDFGXDSQHN-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-chloro-4-fluorophenyl)propanoic acid
CID 156859397
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84797135
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
3-(2-bromo-5-chloro-4-fluorophenyl)propanoyl chloride
CID 156859298
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709
3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
CID 146678831
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(2,5-dichloro-4-fluorophenyl)propanoic acid (CID 84699843) is 3-(2,5-dichloro-4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(2,5-dichloro-4-fluorophenyl)propanoic acid is O=C(O)CCc1cc(Cl)c(F)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-fluorophenyl)propanoic acid?
The InChIKey is CKQZLDFGXDSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h3-4H,1-2H2,(H,13,14).
What are the key properties of 3-(2,5-dichloro-4-fluorophenyl)propanoic acid?
3-(2,5-dichloro-4-fluorophenyl)propanoic acid has a molecular weight of 237.06 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-fluorophenyl)propanoic acid is sourced from PubChem (CID 84699843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).