methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate

C10H7BrF3NO5 — CID 157010640

IUPACmethyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO5/c1-19-9(16)5-2-3-6(11)8(7(5)15(17)18)20-4-10(12,13)14/h2-3H,4H2,1H3
InChIKeyBMNFBZPBIGQYMF-UHFFFAOYSA-N
MW358.07 g/mol
LogP3.09
Rot. Bonds4

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

methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 157010640) has the molecular formula C10H7BrF3NO5 and a molecular weight of 358.07 g/mol. Its IUPAC name is methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
PubChem CID157010640
Molecular FormulaC10H7BrF3NO5
Molecular Weight358.07 g/mol
Exact Mass356.95
IUPAC Namemethyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(Br)c(OCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO5/c1-19-9(16)5-2-3-6(11)8(7(5)15(17)18)20-4-10(12,13)14/h2-3H,4H2,1H3
InChIKeyBMNFBZPBIGQYMF-UHFFFAOYSA-N
XLogP3.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 53.09
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

methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
1-bromo-2-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)benzene
CID 127053548
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22621017
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate (CID 157010640) is methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate is COC(=O)c1ccc(Br)c(OCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is BMNFBZPBIGQYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO5/c1-19-9(16)5-2-3-6(11)8(7(5)15(17)18)20-4-10(12,13)14/h2-3H,4H2,1H3.
What are the key properties of methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate?
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 358.07 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 157010640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).