4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol

C15H20BrFO2 — CID 65149365

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol
SMILESCC(C)C1CC(O)(Cc2ccc(F)cc2Br)CCO1
InChIInChI=1S/C15H20BrFO2/c1-10(2)14-9-15(18,5-6-19-14)8-11-3-4-12(17)7-13(11)16/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3
InChIKeyNXCZBLFVBMYPME-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.70
Rot. Bonds3

About 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol

4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol (PubChem CID 65149365) has the molecular formula C15H20BrFO2 and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol
PubChem CID65149365
Molecular FormulaC15H20BrFO2
Molecular Weight331.23 g/mol
Exact Mass330.06
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol
SMILESCC(C)C1CC(O)(Cc2ccc(F)cc2Br)CCO1
InChIInChI=1S/C15H20BrFO2/c1-10(2)14-9-15(18,5-6-19-14)8-11-3-4-12(17)7-13(11)16/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3
InChIKeyNXCZBLFVBMYPME-UHFFFAOYSA-N
XLogP3.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
CID 65149577
4-[(3,4-dichlorophenyl)methyl]-2-propan-2-yloxan-4-ol
CID 65149153
1-[(2-bromo-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147475
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 65153879
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
4-(hydroxymethyl)-2-propan-2-yloxan-4-ol
CID 82713696
4-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxan-4-ol
CID 82770391
[3-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanol
CID 104510390
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
3-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-ol
CID 65145893
1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65151763

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol (CID 65149365) is 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol is CC(C)C1CC(O)(Cc2ccc(F)cc2Br)CCO1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol?
The InChIKey is NXCZBLFVBMYPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO2/c1-10(2)14-9-15(18,5-6-19-14)8-11-3-4-12(17)7-13(11)16/h3-4,7,10,14,18H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol?
4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol has a molecular weight of 331.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol is sourced from PubChem (CID 65149365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).