3-(2-chloro-6-fluorophenyl)pentanedioic acid

C11H10ClFO4 — CID 82132940

IUPAC3-(2-chloro-6-fluorophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C11H10ClFO4/c12-7-2-1-3-8(13)11(7)6(4-9(14)15)5-10(16)17/h1-3,6H,4-5H2,(H,14,15)(H,16,17)
InChIKeyUOVFQDZGSSCCAG-UHFFFAOYSA-N
MW260.65 g/mol
LogP2.51
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)pentanedioic acid

3-(2-chloro-6-fluorophenyl)pentanedioic acid (PubChem CID 82132940) has the molecular formula C11H10ClFO4 and a molecular weight of 260.65 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)pentanedioic acid
PubChem CID82132940
Molecular FormulaC11H10ClFO4
Molecular Weight260.65 g/mol
Exact Mass260.03
IUPAC Name3-(2-chloro-6-fluorophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C11H10ClFO4/c12-7-2-1-3-8(13)11(7)6(4-9(14)15)5-10(16)17/h1-3,6H,4-5H2,(H,14,15)(H,16,17)
InChIKeyUOVFQDZGSSCCAG-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
CID 94425333
3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
3-(2-chloro-6-fluorophenyl)-5,5-difluoropent-4-enoic acid
CID 56977935
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823544
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid
CID 3652661
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
(2R)-2-(2-chloro-6-fluorophenyl)-2-(methylamino)acetic acid
CID 93280060
(3R)-3-(2,6-dichlorophenyl)-3-formamidopropanoic acid
CID 78961885
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
3-(2,6-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236427

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)pentanedioic acid?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)pentanedioic acid (CID 82132940) is 3-(2-chloro-6-fluorophenyl)pentanedioic acid.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)pentanedioic acid?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)pentanedioic acid is O=C(O)CC(CC(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)pentanedioic acid?
The InChIKey is UOVFQDZGSSCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO4/c12-7-2-1-3-8(13)11(7)6(4-9(14)15)5-10(16)17/h1-3,6H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(2-chloro-6-fluorophenyl)pentanedioic acid?
3-(2-chloro-6-fluorophenyl)pentanedioic acid has a molecular weight of 260.65 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)pentanedioic acid is sourced from PubChem (CID 82132940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).