4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide

C11H10BrF3N2O3 — CID 104854996

IUPAC4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrF3N2O3/c1-6(5-11(13,14)15)16-10(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,16,18)
InChIKeyUNCOKMPKGXTNGE-UHFFFAOYSA-N
MW355.11 g/mol
LogP3.43
Rot. Bonds4

About 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide

4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide (PubChem CID 104854996) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
PubChem CID104854996
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrF3N2O3/c1-6(5-11(13,14)15)16-10(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,16,18)
InChIKeyUNCOKMPKGXTNGE-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
3-bromo-4-chloro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854902
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)-3-nitrobenzamide
CID 102561314
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide (CID 104854996) is 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide is CC(CC(F)(F)F)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The InChIKey is UNCOKMPKGXTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c1-6(5-11(13,14)15)16-10(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,16,18).
What are the key properties of 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide has a molecular weight of 355.11 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide is sourced from PubChem (CID 104854996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).