6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid

C12H12ClFO3 — CID 24727139

IUPAC6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFO3/c13-8-4-3-5-9(14)12(8)10(15)6-1-2-7-11(16)17/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyNRSQUTDUWXFUAN-UHFFFAOYSA-N
MW258.68 g/mol
LogP3.31
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid

6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid (PubChem CID 24727139) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
PubChem CID24727139
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFO3/c13-8-4-3-5-9(14)12(8)10(15)6-1-2-7-11(16)17/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyNRSQUTDUWXFUAN-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193
1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
2-amino-1-(2-chloro-6-fluorophenyl)ethanone
CID 65179390
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
3-(2-chloro-6-fluorophenyl)-3-oxopropanenitrile
CID 24703509
1-(2-chloro-6-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 114973239
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476
lithium [5-(2,6-dichlorophenyl)-5-oxopentyl]phosphanide
CID 141023129
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
8-(2-fluorophenyl)-8-oxooctanoic acid
CID 24726960
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid (CID 24727139) is 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid?
The InChIKey is NRSQUTDUWXFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c13-8-4-3-5-9(14)12(8)10(15)6-1-2-7-11(16)17/h3-5H,1-2,6-7H2,(H,16,17).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid?
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid has a molecular weight of 258.68 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid is sourced from PubChem (CID 24727139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).