4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate

C9H14Cl3F3O3 — CID 176657612

IUPAC4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F.O
InChIInChI=1S/C9H12Cl3F3O2.H2O/c1-7(2,4-6(16)17)5(10)3-8(11,12)9(13,14)15;/h5H,3-4H2,1-2H3,(H,16,17);1H2
InChIKeyAEAALUGRKIHSSE-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.40
Rot. Bonds5

About 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate

4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate (PubChem CID 176657612) has the molecular formula C9H14Cl3F3O3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate.

Molecular Properties

Compound Name4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate
PubChem CID176657612
Molecular FormulaC9H14Cl3F3O3
Molecular Weight333.56 g/mol
Exact Mass332.00
IUPAC Name4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F.O
InChIInChI=1S/C9H12Cl3F3O2.H2O/c1-7(2,4-6(16)17)5(10)3-8(11,12)9(13,14)15;/h5H,3-4H2,1-2H3,(H,16,17);1H2
InChIKeyAEAALUGRKIHSSE-UHFFFAOYSA-N
XLogP3.40
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate?
The IUPAC name of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate (CID 176657612) is 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate.
What is the SMILES notation for 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate?
The canonical SMILES for 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate is CC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F.O.
What is the InChIKey of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate?
The InChIKey is AEAALUGRKIHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3F3O2.H2O/c1-7(2,4-6(16)17)5(10)3-8(11,12)9(13,14)15;/h5H,3-4H2,1-2H3,(H,16,17);1H2.
What are the key properties of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate?
4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate has a molecular weight of 333.56 g/mol, XLogP of 3.40, 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-7,7,7-trifluoro-3,3-dimethylheptanoic acid;hydrate is sourced from PubChem (CID 176657612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).