1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol

C12H13BrCl4O — CID 21406983

IUPAC1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol
SMILESCc1cc(C(O)(CBr)CC(Cl)(Cl)Cl)cc(C)c1Cl
InChIInChI=1S/C12H13BrCl4O/c1-7-3-9(4-8(2)10(7)14)11(18,6-13)5-12(15,16)17/h3-4,18H,5-6H2,1-2H3
InChIKeyZQNVPSZVYLUTLO-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.30
Rot. Bonds3

About 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol

1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol (PubChem CID 21406983) has the molecular formula C12H13BrCl4O and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol.

Molecular Properties

Compound Name1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol
PubChem CID21406983
Molecular FormulaC12H13BrCl4O
Molecular Weight394.95 g/mol
Exact Mass391.89
IUPAC Name1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol
SMILESCc1cc(C(O)(CBr)CC(Cl)(Cl)Cl)cc(C)c1Cl
InChIInChI=1S/C12H13BrCl4O/c1-7-3-9(4-8(2)10(7)14)11(18,6-13)5-12(15,16)17/h3-4,18H,5-6H2,1-2H3
InChIKeyZQNVPSZVYLUTLO-UHFFFAOYSA-N
XLogP5.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

o,p'-Dicofol
CID 91566
1-Bromo-4,4,4-trichloro-2-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 21406942
1-Bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol
CID 21406975
2-[2-Chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 59818336
2-(2-Chloro-4-fluoro-5-methylphenyl)propan-2-ol
CID 131983630
1-Bromo-4,4-dichloro-2-(3,5-dimethylphenyl)pentan-2-ol
CID 318963
1-Bromo-4,4,4-trichloro-2-(4-methylphenyl)butan-2-ol
CID 338457
1,1-Dichloro-2-(2,4-dichlorophenyl)propan-2-ol
CID 118455959
2-[4-Chloro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 19261518
2-(2-Chloro-6-fluoro-3-methylphenyl)propan-2-ol
CID 83384503
2-(4-Chloro-2-fluoro-3-methylphenyl)propan-2-ol
CID 83384504
2-(6-Chloro-2-fluoro-3-methylphenyl)propan-2-ol
CID 83384505

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol?
The IUPAC name of 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol (CID 21406983) is 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol.
What is the SMILES notation for 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol?
The canonical SMILES for 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol is Cc1cc(C(O)(CBr)CC(Cl)(Cl)Cl)cc(C)c1Cl.
What is the InChIKey of 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol?
The InChIKey is ZQNVPSZVYLUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl4O/c1-7-3-9(4-8(2)10(7)14)11(18,6-13)5-12(15,16)17/h3-4,18H,5-6H2,1-2H3.
What are the key properties of 1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol?
1-bromo-4,4,4-trichloro-2-(4-chloro-3,5-dimethylphenyl)butan-2-ol has a molecular weight of 394.95 g/mol, XLogP of 5.30, 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-(4-chloro-3,5-dimethylphenyl)butan-2-ol is sourced from PubChem (CID 21406983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).