3-(6-chloro-2,3-difluorophenyl)propanoic acid

C9H7ClF2O2 — CID 127018913

IUPAC3-(6-chloro-2,3-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(Cl)ccc(F)c1F
InChIInChI=1S/C9H7ClF2O2/c10-6-2-3-7(11)9(12)5(6)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyCHYXSKHSQLYXPR-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.64
Rot. Bonds3

About 3-(6-chloro-2,3-difluorophenyl)propanoic acid

3-(6-chloro-2,3-difluorophenyl)propanoic acid (PubChem CID 127018913) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 3-(6-chloro-2,3-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2,3-difluorophenyl)propanoic acid
PubChem CID127018913
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name3-(6-chloro-2,3-difluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(Cl)ccc(F)c1F
InChIInChI=1S/C9H7ClF2O2/c10-6-2-3-7(11)9(12)5(6)1-4-8(13)14/h2-3H,1,4H2,(H,13,14)
InChIKeyCHYXSKHSQLYXPR-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.64
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-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
3-(3-bromo-2-chloro-6-fluorophenyl)propanoic acid
CID 117452025
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
CID 175279954
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84797137
3-(2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84775687
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
3-[2,6-dichloro-4-(2,4-dichlorophenyl)phenyl]propanoic acid
CID 59946858
3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
CID 155486740
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-difluorophenyl)propanoic acid?
The IUPAC name of 3-(6-chloro-2,3-difluorophenyl)propanoic acid (CID 127018913) is 3-(6-chloro-2,3-difluorophenyl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-2,3-difluorophenyl)propanoic acid?
The canonical SMILES for 3-(6-chloro-2,3-difluorophenyl)propanoic acid is O=C(O)CCc1c(Cl)ccc(F)c1F.
What is the InChIKey of 3-(6-chloro-2,3-difluorophenyl)propanoic acid?
The InChIKey is CHYXSKHSQLYXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c10-6-2-3-7(11)9(12)5(6)1-4-8(13)14/h2-3H,1,4H2,(H,13,14).
What are the key properties of 3-(6-chloro-2,3-difluorophenyl)propanoic acid?
3-(6-chloro-2,3-difluorophenyl)propanoic acid has a molecular weight of 220.60 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-difluorophenyl)propanoic acid is sourced from PubChem (CID 127018913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).