4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

C11H10BrF3N2O4 — CID 60730880

IUPAC4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrF3N2O4/c12-8-2-1-7(5-9(8)17(19)20)10(18)16-3-4-21-6-11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18)
InChIKeyHXVJOUYORDVANR-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.67
Rot. Bonds6

About 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (PubChem CID 60730880) has the molecular formula C11H10BrF3N2O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
PubChem CID60730880
Molecular FormulaC11H10BrF3N2O4
Molecular Weight371.11 g/mol
Exact Mass369.98
IUPAC Name4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrF3N2O4/c12-8-2-1-7(5-9(8)17(19)20)10(18)16-3-4-21-6-11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18)
InChIKeyHXVJOUYORDVANR-UHFFFAOYSA-N
XLogP2.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The IUPAC name of 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (CID 60730880) is 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is O=C(NCCOCC(F)(F)F)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The InChIKey is HXVJOUYORDVANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O4/c12-8-2-1-7(5-9(8)17(19)20)10(18)16-3-4-21-6-11(13,14)15/h1-2,5H,3-4,6H2,(H,16,18).
What are the key properties of 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide has a molecular weight of 371.11 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is sourced from PubChem (CID 60730880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).