1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene

C9H7BrF3NO3 — CID 127053548

IUPAC1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1c(Br)ccc(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrF3NO3/c1-5-6(10)2-3-7(8(5)14(15)16)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyKMOAUBGCTAWGCM-UHFFFAOYSA-N
MW314.06 g/mol
LogP3.61
Rot. Bonds3

About 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene

1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 127053548) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID127053548
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene
SMILESCc1c(Br)ccc(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrF3NO3/c1-5-6(10)2-3-7(8(5)14(15)16)17-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyKMOAUBGCTAWGCM-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640
1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
2-(2-methoxyethoxy)-6-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)pyridine
CID 23110960
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene (CID 127053548) is 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene is Cc1c(Br)ccc(OCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is KMOAUBGCTAWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-5-6(10)2-3-7(8(5)14(15)16)17-4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene?
1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 314.06 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 127053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).