2-(5-chloro-2-fluorophenyl)butanedioic acid

C10H8ClFO4 — CID 165450975

IUPAC2-(5-chloro-2-fluorophenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H8ClFO4/c11-5-1-2-8(12)6(3-5)7(10(15)16)4-9(13)14/h1-3,7H,4H2,(H,13,14)(H,15,16)
InChIKeyWWYAGWZOVFKMGH-UHFFFAOYSA-N
MW246.62 g/mol
LogP2.12
Rot. Bonds4

About 2-(5-chloro-2-fluorophenyl)butanedioic acid

2-(5-chloro-2-fluorophenyl)butanedioic acid (PubChem CID 165450975) has the molecular formula C10H8ClFO4 and a molecular weight of 246.62 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)butanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)butanedioic acid
PubChem CID165450975
Molecular FormulaC10H8ClFO4
Molecular Weight246.62 g/mol
Exact Mass246.01
IUPAC Name2-(5-chloro-2-fluorophenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cc(Cl)ccc1F
InChIInChI=1S/C10H8ClFO4/c11-5-1-2-8(12)6(3-5)7(10(15)16)4-9(13)14/h1-3,7H,4H2,(H,13,14)(H,15,16)
InChIKeyWWYAGWZOVFKMGH-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)butanedioic acid
CID 50990542
2-chloro-2-(5-chloro-2-fluorophenyl)acetic acid
CID 53405228
2-(2-fluoro-4-methylphenyl)butanedioic acid
CID 165450976
3-(5-chloro-2-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 114866811
2-(5-chloro-2-fluorophenyl)-2-methoxyacetic acid
CID 114868069
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
2-(2,4-dichlorophenyl)-4-methylpent-4-enoic acid
CID 84752989
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)butanedioic acid?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)butanedioic acid (CID 165450975) is 2-(5-chloro-2-fluorophenyl)butanedioic acid.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)butanedioic acid?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)butanedioic acid is O=C(O)CC(C(=O)O)c1cc(Cl)ccc1F.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)butanedioic acid?
The InChIKey is WWYAGWZOVFKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO4/c11-5-1-2-8(12)6(3-5)7(10(15)16)4-9(13)14/h1-3,7H,4H2,(H,13,14)(H,15,16).
What are the key properties of 2-(5-chloro-2-fluorophenyl)butanedioic acid?
2-(5-chloro-2-fluorophenyl)butanedioic acid has a molecular weight of 246.62 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)butanedioic acid is sourced from PubChem (CID 165450975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).