1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol

C11H9BrCl3F3O — CID 21406942

IUPAC1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CBr)(CC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrCl3F3O/c12-6-9(19,5-10(13,14)15)7-2-1-3-8(4-7)11(16,17)18/h1-4,19H,5-6H2
InChIKeyCYDYKKOABJYHOS-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.05
Rot. Bonds3

About 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol

1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 21406942) has the molecular formula C11H9BrCl3F3O and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID21406942
Molecular FormulaC11H9BrCl3F3O
Molecular Weight400.45 g/mol
Exact Mass397.89
IUPAC Name1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESOC(CBr)(CC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrCl3F3O/c12-6-9(19,5-10(13,14)15)7-2-1-3-8(4-7)11(16,17)18/h1-4,19H,5-6H2
InChIKeyCYDYKKOABJYHOS-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.05
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 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol (CID 21406942) is 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol is OC(CBr)(CC(Cl)(Cl)Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is CYDYKKOABJYHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl3F3O/c12-6-9(19,5-10(13,14)15)7-2-1-3-8(4-7)11(16,17)18/h1-4,19H,5-6H2.
What are the key properties of 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol?
1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 400.45 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 21406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).