1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene

C18H16Br2F2N2O5 — CID 140989597

IUPAC1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
SMILESCC(C)(OC(C)(C)c1cc([N+](=O)[O-])c(F)cc1Br)c1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C18H16Br2F2N2O5/c1-17(2,9-5-15(23(25)26)13(21)7-11(9)19)29-18(3,4)10-6-16(24(27)28)14(22)8-12(10)20/h5-8H,1-4H3
InChIKeyWZLLVJOQWRMDIS-UHFFFAOYSA-N
MW538.14 g/mol
LogP6.49
Rot. Bonds6

About 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene

1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene (PubChem CID 140989597) has the molecular formula C18H16Br2F2N2O5 and a molecular weight of 538.14 g/mol. Its IUPAC name is 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
PubChem CID140989597
Molecular FormulaC18H16Br2F2N2O5
Molecular Weight538.14 g/mol
Exact Mass535.94
IUPAC Name1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
SMILESCC(C)(OC(C)(C)c1cc([N+](=O)[O-])c(F)cc1Br)c1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C18H16Br2F2N2O5/c1-17(2,9-5-15(23(25)26)13(21)7-11(9)19)29-18(3,4)10-6-16(24(27)28)14(22)8-12(10)20/h5-8H,1-4H3
InChIKeyWZLLVJOQWRMDIS-UHFFFAOYSA-N
XLogP6.49
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.14
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene?
The IUPAC name of 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene (CID 140989597) is 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene is CC(C)(OC(C)(C)c1cc([N+](=O)[O-])c(F)cc1Br)c1cc([N+](=O)[O-])c(F)cc1Br.
What is the InChIKey of 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene?
The InChIKey is WZLLVJOQWRMDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2F2N2O5/c1-17(2,9-5-15(23(25)26)13(21)7-11(9)19)29-18(3,4)10-6-16(24(27)28)14(22)8-12(10)20/h5-8H,1-4H3.
What are the key properties of 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene?
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene has a molecular weight of 538.14 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene is sourced from PubChem (CID 140989597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).