1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene

C7HBr2F4NO3 — CID 178163679

IUPAC1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(OC(F)(F)Br)c(F)c1F
InChIInChI=1S/C7HBr2F4NO3/c8-2-1-3(14(15)16)4(10)5(11)6(2)17-7(9,12)13/h1H
InChIKeyVAXHGVNPWPRCSO-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.96
Rot. Bonds3

About 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene

1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene (PubChem CID 178163679) has the molecular formula C7HBr2F4NO3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene
PubChem CID178163679
Molecular FormulaC7HBr2F4NO3
Molecular Weight382.89 g/mol
Exact Mass380.83
IUPAC Name1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(OC(F)(F)Br)c(F)c1F
InChIInChI=1S/C7HBr2F4NO3/c8-2-1-3(14(15)16)4(10)5(11)6(2)17-7(9,12)13/h1H
InChIKeyVAXHGVNPWPRCSO-UHFFFAOYSA-N
XLogP3.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
1,5-dibromo-2,3-difluoro-4-(trifluoromethoxy)benzene
CID 118807728
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
1-bromo-4-[chloro(difluoro)methoxy]-2-nitrobenzene
CID 75365422
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
2,3,4-trifluoro-5-nitrophenol
CID 131582853

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene?
The IUPAC name of 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene (CID 178163679) is 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene?
The canonical SMILES for 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene is O=[N+]([O-])c1cc(Br)c(OC(F)(F)Br)c(F)c1F.
What is the InChIKey of 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene?
The InChIKey is VAXHGVNPWPRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr2F4NO3/c8-2-1-3(14(15)16)4(10)5(11)6(2)17-7(9,12)13/h1H.
What are the key properties of 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene?
1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene has a molecular weight of 382.89 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene is sourced from PubChem (CID 178163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).