4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol

C13H18BrFO — CID 118532431

IUPAC4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol
SMILESCC(C)(O)CC(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFO/c1-12(2,8-13(3,4)16)9-5-6-11(15)10(14)7-9/h5-7,16H,8H2,1-4H3
InChIKeyMSYMKTBUSWHXJT-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.03
Rot. Bonds3

About 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol

4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol (PubChem CID 118532431) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol
PubChem CID118532431
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol
SMILESCC(C)(O)CC(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFO/c1-12(2,8-13(3,4)16)9-5-6-11(15)10(14)7-9/h5-7,16H,8H2,1-4H3
InChIKeyMSYMKTBUSWHXJT-UHFFFAOYSA-N
XLogP4.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol (CID 118532431) is 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol is CC(C)(O)CC(C)(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol?
The InChIKey is MSYMKTBUSWHXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-12(2,8-13(3,4)16)9-5-6-11(15)10(14)7-9/h5-7,16H,8H2,1-4H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol?
4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol has a molecular weight of 289.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 118532431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).