4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol

C13H16BrFO2 — CID 65149577

IUPAC4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
SMILESCC1CC(O)(Cc2ccc(F)cc2Br)CCO1
InChIInChI=1S/C13H16BrFO2/c1-9-7-13(16,4-5-17-9)8-10-2-3-11(15)6-12(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyNSBHWBLGXPGVOD-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.06
Rot. Bonds2

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

4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol (PubChem CID 65149577) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
PubChem CID65149577
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol
SMILESCC1CC(O)(Cc2ccc(F)cc2Br)CCO1
InChIInChI=1S/C13H16BrFO2/c1-9-7-13(16,4-5-17-9)8-10-2-3-11(15)6-12(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyNSBHWBLGXPGVOD-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-4-fluorophenyl)methyl]-2-propan-2-yloxan-4-ol
CID 65149365
1-[(2-bromo-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147475
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 65153879
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
4-[(5-bromo-2-pyridinyl)methyl]-2-methyloxan-4-ol
CID 104802016
[3-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanol
CID 104510390
2-methyl-4-(thiophen-2-ylmethyl)oxan-4-ol
CID 65149523
3-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116539896
3-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-ol
CID 65145893
1-[(4-fluoro-2-methylphenyl)methyl]-3-methylcyclopentan-1-ol
CID 114346880
[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanol
CID 66057540

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol (CID 65149577) is 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol is CC1CC(O)(Cc2ccc(F)cc2Br)CCO1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol?
The InChIKey is NSBHWBLGXPGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-9-7-13(16,4-5-17-9)8-10-2-3-11(15)6-12(10)14/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of 4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol?
4-[(2-bromo-4-fluorophenyl)methyl]-2-methyloxan-4-ol has a molecular weight of 303.17 g/mol, XLogP of 3.06, 2 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-methyloxan-4-ol is sourced from PubChem (CID 65149577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).