N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide

C14H16F2N2O3 — CID 104699476

IUPACN-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)(C)C
InChIInChI=1S/C14H16F2N2O3/c1-5-6-17(14(2,3)4)13(19)9-7-11(16)12(18(20)21)8-10(9)15/h5,7-8H,1,6H2,2-4H3
InChIKeyCOPXMOAICOQGEF-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.30
Rot. Bonds4

About N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide

N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide (PubChem CID 104699476) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide
PubChem CID104699476
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC NameN-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)(C)C
InChIInChI=1S/C14H16F2N2O3/c1-5-6-17(14(2,3)4)13(19)9-7-11(16)12(18(20)21)8-10(9)15/h5,7-8H,1,6H2,2-4H3
InChIKeyCOPXMOAICOQGEF-UHFFFAOYSA-N
XLogP3.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
CID 115880321
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
N-ethyl-2,5-difluoro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 104699298
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 115888735
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide (CID 104699476) is N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is COPXMOAICOQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-5-6-17(14(2,3)4)13(19)9-7-11(16)12(18(20)21)8-10(9)15/h5,7-8H,1,6H2,2-4H3.
What are the key properties of N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide?
N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 298.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 104699476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).