1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol

C12H15BrClFO — CID 105399293

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFO/c1-12(2,3)6-11(16)7-4-9(14)8(13)5-10(7)15/h4-5,11,16H,6H2,1-3H3
InChIKeyWYSXSZPTOPTVSK-UHFFFAOYSA-N
MW309.61 g/mol
LogP4.71
Rot. Bonds2

About 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol

1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol (PubChem CID 105399293) has the molecular formula C12H15BrClFO and a molecular weight of 309.61 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol
PubChem CID105399293
Molecular FormulaC12H15BrClFO
Molecular Weight309.61 g/mol
Exact Mass308.00
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C12H15BrClFO/c1-12(2,3)6-11(16)7-4-9(14)8(13)5-10(7)15/h4-5,11,16H,6H2,1-3H3
InChIKeyWYSXSZPTOPTVSK-UHFFFAOYSA-N
XLogP4.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol (CID 105399293) is 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol is CC(C)(C)CC(O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol?
The InChIKey is WYSXSZPTOPTVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFO/c1-12(2,3)6-11(16)7-4-9(14)8(13)5-10(7)15/h4-5,11,16H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol?
1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol has a molecular weight of 309.61 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 105399293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).