4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

C17H20F2N2O3 — CID 75417753

IUPAC4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C17H20F2N2O3/c1-16(2)9-4-5-17(16,3)14(6-9)20-15(22)10-7-11(18)12(19)8-13(10)21(23)24/h7-9,14H,4-6H2,1-3H3,(H,20,22)
InChIKeyQDZXUCIWZVGSSS-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.82
Rot. Bonds3

About 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (PubChem CID 75417753) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.

Molecular Properties

Compound Name4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
PubChem CID75417753
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C17H20F2N2O3/c1-16(2)9-4-5-17(16,3)14(6-9)20-15(22)10-7-11(18)12(19)8-13(10)21(23)24/h7-9,14H,4-6H2,1-3H3,(H,20,22)
InChIKeyQDZXUCIWZVGSSS-UHFFFAOYSA-N
XLogP3.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.82
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

2-bromo-5-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60667301
3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951700
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
2,4-dibromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951697
[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 98284682
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 99851529
3-[(2-fluorobenzoyl)amino]-4-methyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55687433
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The IUPAC name of 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (CID 75417753) is 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.
What is the SMILES notation for 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The canonical SMILES for 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is CC1(C)C2CCC1(C)C(NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-])C2.
What is the InChIKey of 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The InChIKey is QDZXUCIWZVGSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-16(2)9-4-5-17(16,3)14(6-9)20-15(22)10-7-11(18)12(19)8-13(10)21(23)24/h7-9,14H,4-6H2,1-3H3,(H,20,22).
What are the key properties of 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide has a molecular weight of 338.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is sourced from PubChem (CID 75417753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).