1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol

C11H13BrF2O — CID 90683050

IUPAC1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C11H13BrF2O/c1-6(2)5-9(15)7-3-4-8(12)11(14)10(7)13/h3-4,6,9,15H,5H2,1-2H3
InChIKeyIVQMQXMRGNXCJC-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.81
Rot. Bonds3

About 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol

1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol (PubChem CID 90683050) has the molecular formula C11H13BrF2O and a molecular weight of 279.12 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol
PubChem CID90683050
Molecular FormulaC11H13BrF2O
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Name1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C11H13BrF2O/c1-6(2)5-9(15)7-3-4-8(12)11(14)10(7)13/h3-4,6,9,15H,5H2,1-2H3
InChIKeyIVQMQXMRGNXCJC-UHFFFAOYSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol?
The IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol (CID 90683050) is 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol is CC(C)CC(O)c1ccc(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol?
The InChIKey is IVQMQXMRGNXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O/c1-6(2)5-9(15)7-3-4-8(12)11(14)10(7)13/h3-4,6,9,15H,5H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol?
1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol has a molecular weight of 279.12 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-difluorophenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 90683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).