3-nitro-N-(2,2,2-trifluoroethoxy)benzamide

C9H7F3N2O4 — CID 81340817

IUPAC3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NOCC(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)5-18-13-8(15)6-2-1-3-7(4-6)14(16)17/h1-4H,5H2,(H,13,15)
InChIKeyLJVBWOLJDLMWRB-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.82
Rot. Bonds4

About 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide

3-nitro-N-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 81340817) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
PubChem CID81340817
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Name3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NOCC(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)5-18-13-8(15)6-2-1-3-7(4-6)14(16)17/h1-4H,5H2,(H,13,15)
InChIKeyLJVBWOLJDLMWRB-UHFFFAOYSA-N
XLogP1.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
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3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525026
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide (CID 81340817) is 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide is O=C(NOCC(F)(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is LJVBWOLJDLMWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c10-9(11,12)5-18-13-8(15)6-2-1-3-7(4-6)14(16)17/h1-4H,5H2,(H,13,15).
What are the key properties of 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide?
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 264.16 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 81340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).