[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol

C13H9BrFNO4 — CID 79869582

IUPAC[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1Oc1ccc(CO)cc1
InChIInChI=1S/C13H9BrFNO4/c14-10-5-12(16(18)19)13(6-11(10)15)20-9-3-1-8(7-17)2-4-9/h1-6,17H,7H2
InChIKeyNLIWEGKSZVACIW-UHFFFAOYSA-N
MW342.12 g/mol
LogP3.78
Rot. Bonds4

About [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol

[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol (PubChem CID 79869582) has the molecular formula C13H9BrFNO4 and a molecular weight of 342.12 g/mol. Its IUPAC name is [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
PubChem CID79869582
Molecular FormulaC13H9BrFNO4
Molecular Weight342.12 g/mol
Exact Mass340.97
IUPAC Name[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1Oc1ccc(CO)cc1
InChIInChI=1S/C13H9BrFNO4/c14-10-5-12(16(18)19)13(6-11(10)15)20-9-3-1-8(7-17)2-4-9/h1-6,17H,7H2
InChIKeyNLIWEGKSZVACIW-UHFFFAOYSA-N
XLogP3.78
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
[2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-chlorophenyl]methanol
CID 103483384
4-(5-fluoro-4-iodo-2-nitrophenoxy)phenol
CID 66100481
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
2-[4-(4-fluoro-5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 107709582

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol?
The IUPAC name of [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol (CID 79869582) is [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol.
What is the SMILES notation for [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol?
The canonical SMILES for [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol is O=[N+]([O-])c1cc(Br)c(F)cc1Oc1ccc(CO)cc1.
What is the InChIKey of [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol?
The InChIKey is NLIWEGKSZVACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO4/c14-10-5-12(16(18)19)13(6-11(10)15)20-9-3-1-8(7-17)2-4-9/h1-6,17H,7H2.
What are the key properties of [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol?
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol has a molecular weight of 342.12 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol is sourced from PubChem (CID 79869582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).