2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide

C11H10BrF3N2O3 — CID 62722480

IUPAC2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(CCC(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H10BrF3N2O3/c1-16(5-4-11(13,14)15)10(18)8-6-7(17(19)20)2-3-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeyYZFQVDJAYDMYND-UHFFFAOYSA-N
MW355.11 g/mol
LogP3.38
Rot. Bonds4

About 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide

2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 62722480) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID62722480
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(CCC(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H10BrF3N2O3/c1-16(5-4-11(13,14)15)10(18)8-6-7(17(19)20)2-3-9(8)12/h2-3,6H,4-5H2,1H3
InChIKeyYZFQVDJAYDMYND-UHFFFAOYSA-N
XLogP3.38
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.38
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

2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817082
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
2-hydroxy-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103800115
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
2-bromo-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 140859837
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
4-bromo-3-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 80976268
N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 86833648
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide (CID 62722480) is 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide is CN(CCC(F)(F)F)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is YZFQVDJAYDMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c1-16(5-4-11(13,14)15)10(18)8-6-7(17(19)20)2-3-9(8)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide?
2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 355.11 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 62722480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).