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

C9H12Cl3F3O2 — CID 22506267

IUPAC4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H12Cl3F3O2/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)
InChIKeyREZPCHRHAYCMOS-UHFFFAOYSA-N
MW315.55 g/mol
LogP4.22
Rot. Bonds5

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

4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid (PubChem CID 22506267) has the molecular formula C9H12Cl3F3O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid
PubChem CID22506267
Molecular FormulaC9H12Cl3F3O2
Molecular Weight315.55 g/mol
Exact Mass313.99
IUPAC Name4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid
SMILESCC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C9H12Cl3F3O2/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)
InChIKeyREZPCHRHAYCMOS-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 54.22
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-7,7,7-trifluoro-3,3-dimethylheptanoic acid?
The IUPAC name of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid (CID 22506267) is 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid.
What is the SMILES notation for 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid?
The canonical SMILES for 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid is CC(C)(CC(=O)O)C(Cl)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid?
The InChIKey is REZPCHRHAYCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3F3O2/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).
What are the key properties of 4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid?
4,6,6-trichloro-7,7,7-trifluoro-3,3-dimethylheptanoic acid has a molecular weight of 315.55 g/mol, XLogP of 4.22, 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 is sourced from PubChem (CID 22506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).