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

C11H10ClF3N2O3 — CID 104855063

IUPAC4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClF3N2O3/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)
InChIKeyDXCGMDQJJUWCBQ-UHFFFAOYSA-N
MW310.66 g/mol
LogP3.32
Rot. Bonds4

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

4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide (PubChem CID 104855063) has the molecular formula C11H10ClF3N2O3 and a molecular weight of 310.66 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
PubChem CID104855063
Molecular FormulaC11H10ClF3N2O3
Molecular Weight310.66 g/mol
Exact Mass310.03
IUPAC Name4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClF3N2O3/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)
InChIKeyDXCGMDQJJUWCBQ-UHFFFAOYSA-N
XLogP3.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 53.32
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-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
3-bromo-4-chloro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854902
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide (CID 104855063) is 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide is CC(CC(F)(F)F)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The InChIKey is DXCGMDQJJUWCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O3/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-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide?
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide has a molecular weight of 310.66 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide is sourced from PubChem (CID 104855063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).