1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene

C13H7BrF3NO3 — CID 63749354

IUPAC1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2Br)c(C(F)F)c1
InChIInChI=1S/C13H7BrF3NO3/c14-10-5-7(15)1-3-12(10)21-11-4-2-8(18(19)20)6-9(11)13(16)17/h1-6,13H
InChIKeyXHLZGSBIENVHDB-UHFFFAOYSA-N
MW362.10 g/mol
LogP5.23
Rot. Bonds4

About 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene

1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene (PubChem CID 63749354) has the molecular formula C13H7BrF3NO3 and a molecular weight of 362.10 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
PubChem CID63749354
Molecular FormulaC13H7BrF3NO3
Molecular Weight362.10 g/mol
Exact Mass360.96
IUPAC Name1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2Br)c(C(F)F)c1
InChIInChI=1S/C13H7BrF3NO3/c14-10-5-7(15)1-3-12(10)21-11-4-2-8(18(19)20)6-9(11)13(16)17/h1-6,13H
InChIKeyXHLZGSBIENVHDB-UHFFFAOYSA-N
XLogP5.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.10
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010640
(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010611
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
O-[2-(difluoromethyl)-4-nitrophenyl]hydroxylamine
CID 79427922
2-(2-bromo-4-fluorophenoxy)-5-nitropyridine
CID 24507910
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830
1-(2-bromo-4-fluorophenoxy)-5-fluoro-4-iodo-2-nitrobenzene
CID 66086759
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 62911354
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
2-(2-bromophenoxy)-5-nitrobenzaldehyde
CID 28888057

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene?
The IUPAC name of 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene (CID 63749354) is 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(F)cc2Br)c(C(F)F)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene?
The InChIKey is XHLZGSBIENVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO3/c14-10-5-7(15)1-3-12(10)21-11-4-2-8(18(19)20)6-9(11)13(16)17/h1-6,13H.
What are the key properties of 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene?
1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene has a molecular weight of 362.10 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene is sourced from PubChem (CID 63749354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).