3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide

C14H7F5N2O3 — CID 112807209

IUPAC3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H7F5N2O3/c15-10-3-1-7(5-11(10)16)13(22)20-8-2-4-12(21(23)24)9(6-8)14(17,18)19/h1-6H,(H,20,22)
InChIKeyBWOJTOCIIIRJPA-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.14
Rot. Bonds3

About 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide

3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 112807209) has the molecular formula C14H7F5N2O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID112807209
Molecular FormulaC14H7F5N2O3
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H7F5N2O3/c15-10-3-1-7(5-11(10)16)13(22)20-8-2-4-12(21(23)24)9(6-8)14(17,18)19/h1-6H,(H,20,22)
InChIKeyBWOJTOCIIIRJPA-UHFFFAOYSA-N
XLogP4.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.14
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-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-fluoro-N-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)benzamide
CID 67040567
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide (CID 112807209) is 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BWOJTOCIIIRJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O3/c15-10-3-1-7(5-11(10)16)13(22)20-8-2-4-12(21(23)24)9(6-8)14(17,18)19/h1-6H,(H,20,22).
What are the key properties of 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 346.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 112807209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).