3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol

C5H8Cl3FO — CID 119096858

IUPAC3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)(Cl)C(Cl)Cl
InChIInChI=1S/C5H8Cl3FO/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3
InChIKeyUSKQUUYUHQTKNP-UHFFFAOYSA-N
MW209.48 g/mol
LogP2.47
Rot. Bonds2

About 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol

3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol (PubChem CID 119096858) has the molecular formula C5H8Cl3FO and a molecular weight of 209.48 g/mol. Its IUPAC name is 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol
PubChem CID119096858
Molecular FormulaC5H8Cl3FO
Molecular Weight209.48 g/mol
Exact Mass207.96
IUPAC Name3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)(Cl)C(Cl)Cl
InChIInChI=1S/C5H8Cl3FO/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3
InChIKeyUSKQUUYUHQTKNP-UHFFFAOYSA-N
XLogP2.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.48
LogP ≤ 52.47
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 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol?
The IUPAC name of 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol (CID 119096858) is 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol.
What is the SMILES notation for 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol?
The canonical SMILES for 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol is CC(C)(O)C(F)(Cl)C(Cl)Cl.
What is the InChIKey of 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol?
The InChIKey is USKQUUYUHQTKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3FO/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3.
What are the key properties of 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol?
3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol has a molecular weight of 209.48 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichloro-3-fluoro-2-methylbutan-2-ol is sourced from PubChem (CID 119096858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).