4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol

C13H16BrFO2 — CID 65079646

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
SMILESOC1(Cc2ccc(F)c(Br)c2)CCCOCC1
InChIInChI=1S/C13H16BrFO2/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8,16H,1,4-7,9H2
InChIKeyBPFBOMNTITYKRI-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.06
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol

4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol (PubChem CID 65079646) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
PubChem CID65079646
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
SMILESOC1(Cc2ccc(F)c(Br)c2)CCCOCC1
InChIInChI=1S/C13H16BrFO2/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8,16H,1,4-7,9H2
InChIKeyBPFBOMNTITYKRI-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

3-[(3,4-difluorophenyl)methyl]oxan-3-ol
CID 82919488
1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65086137
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylcyclohexan-1-ol
CID 54971162
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
2-bromo-4-[[1-(chloromethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 66033542
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
1-[(3-bromo-4-fluorophenyl)methyl]-3-methoxycyclobutan-1-ol
CID 106823572
6-bromo-2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 63630973
4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
CID 103039159
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274
3-[(4-chloro-3-fluorophenyl)methyl]oxolan-3-ol
CID 107883464

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol (CID 65079646) is 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol is OC1(Cc2ccc(F)c(Br)c2)CCCOCC1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol?
The InChIKey is BPFBOMNTITYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c14-11-8-10(2-3-12(11)15)9-13(16)4-1-6-17-7-5-13/h2-3,8,16H,1,4-7,9H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol?
4-[(3-bromo-4-fluorophenyl)methyl]oxepan-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-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol is sourced from PubChem (CID 65079646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).