1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene

C9H7BrF3NO3 — CID 177233626

IUPAC1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
SMILESCC(Oc1c(Br)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-5(9(11,12)13)17-8-6(10)3-2-4-7(8)14(15)16/h2-5H,1H3
InChIKeyJIJGHLZJENFBEJ-UHFFFAOYSA-N
MW314.06 g/mol
LogP3.69
Rot. Bonds3

About 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene

1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene (PubChem CID 177233626) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene.

Molecular Properties

Compound Name1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
PubChem CID177233626
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
SMILESCC(Oc1c(Br)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-5(9(11,12)13)17-8-6(10)3-2-4-7(8)14(15)16/h2-5H,1H3
InChIKeyJIJGHLZJENFBEJ-UHFFFAOYSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 53.69
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

3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 81495745
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
CID 159929831
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene?
The IUPAC name of 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene (CID 177233626) is 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene.
What is the SMILES notation for 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene?
The canonical SMILES for 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene is CC(Oc1c(Br)cccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene?
The InChIKey is JIJGHLZJENFBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-5(9(11,12)13)17-8-6(10)3-2-4-7(8)14(15)16/h2-5H,1H3.
What are the key properties of 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene?
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene has a molecular weight of 314.06 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene is sourced from PubChem (CID 177233626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).