6-chloro-6,6-difluoro-3-oxohexanoic acid

C6H7ClF2O3 — CID 174878030

IUPAC6-chloro-6,6-difluoro-3-oxohexanoic acid
SMILESO=C(O)CC(=O)CCC(F)(F)Cl
InChIInChI=1S/C6H7ClF2O3/c7-6(8,9)2-1-4(10)3-5(11)12/h1-3H2,(H,11,12)
InChIKeySPWRNFWSYBTVMA-UHFFFAOYSA-N
MW200.57 g/mol
LogP1.64
Rot. Bonds5

About 6-chloro-6,6-difluoro-3-oxohexanoic acid

6-chloro-6,6-difluoro-3-oxohexanoic acid (PubChem CID 174878030) has the molecular formula C6H7ClF2O3 and a molecular weight of 200.57 g/mol. Its IUPAC name is 6-chloro-6,6-difluoro-3-oxohexanoic acid.

Molecular Properties

Compound Name6-chloro-6,6-difluoro-3-oxohexanoic acid
PubChem CID174878030
Molecular FormulaC6H7ClF2O3
Molecular Weight200.57 g/mol
Exact Mass200.01
IUPAC Name6-chloro-6,6-difluoro-3-oxohexanoic acid
SMILESO=C(O)CC(=O)CCC(F)(F)Cl
InChIInChI=1S/C6H7ClF2O3/c7-6(8,9)2-1-4(10)3-5(11)12/h1-3H2,(H,11,12)
InChIKeySPWRNFWSYBTVMA-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.57
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxohexanedioic acid;sulfane
CID 174916165
3,16-dioxooctadecanedioic acid
CID 22644280
7-chloro-3-oxoheptanoic acid
CID 22488478
bis(3-oxohexanoic acid);silane
CID 175228530
5,5-dihydroxy-3,12-dioxotetradecanedioic acid
CID 54332056
hydrazine;3-oxopentanedioic acid
CID 175290399
CID 87918969
CID 87918969
5-nitroso-3-oxopentanoic acid
CID 57141652
1-chloro-5,5,5-trifluoropentan-2-one
CID 79002115
calcium;propanedioic acid;dichloride
CID 172710665
7,7,7-trifluoro-2-methylhept-1-en-4-one
CID 79952720
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6,6-difluoro-3-oxohexanoic acid?
The IUPAC name of 6-chloro-6,6-difluoro-3-oxohexanoic acid (CID 174878030) is 6-chloro-6,6-difluoro-3-oxohexanoic acid.
What is the SMILES notation for 6-chloro-6,6-difluoro-3-oxohexanoic acid?
The canonical SMILES for 6-chloro-6,6-difluoro-3-oxohexanoic acid is O=C(O)CC(=O)CCC(F)(F)Cl.
What is the InChIKey of 6-chloro-6,6-difluoro-3-oxohexanoic acid?
The InChIKey is SPWRNFWSYBTVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O3/c7-6(8,9)2-1-4(10)3-5(11)12/h1-3H2,(H,11,12).
What are the key properties of 6-chloro-6,6-difluoro-3-oxohexanoic acid?
6-chloro-6,6-difluoro-3-oxohexanoic acid has a molecular weight of 200.57 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6,6-difluoro-3-oxohexanoic acid is sourced from PubChem (CID 174878030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).