4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid

C8H12Cl3FO2 — CID 18795123

IUPAC4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(F)(Cl)Cl
InChIInChI=1S/C8H12Cl3FO2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyQSQSVURBJLVSLR-UHFFFAOYSA-N
MW265.54 g/mol
LogP3.59
Rot. Bonds5

About 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid

4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid (PubChem CID 18795123) has the molecular formula C8H12Cl3FO2 and a molecular weight of 265.54 g/mol. Its IUPAC name is 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid
PubChem CID18795123
Molecular FormulaC8H12Cl3FO2
Molecular Weight265.54 g/mol
Exact Mass263.99
IUPAC Name4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(F)(Cl)Cl
InChIInChI=1S/C8H12Cl3FO2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyQSQSVURBJLVSLR-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid?
The IUPAC name of 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid (CID 18795123) is 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid.
What is the SMILES notation for 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid?
The canonical SMILES for 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid is CC(C)(CC(=O)O)C(Cl)CC(F)(Cl)Cl.
What is the InChIKey of 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid?
The InChIKey is QSQSVURBJLVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3FO2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid?
4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid has a molecular weight of 265.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trichloro-6-fluoro-3,3-dimethylhexanoic acid is sourced from PubChem (CID 18795123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).