N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide

C12H8F7N3O6 — CID 14577516

IUPACN-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
SMILESCCOc1cc(NC(=O)C(F)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7N3O6/c1-2-28-8-3-5(6(21(24)25)4-7(8)22(26)27)20-9(23)10(13,11(14,15)16)12(17,18)19/h3-4H,2H2,1H3,(H,20,23)
InChIKeyQJMFUPRLGCSIHK-UHFFFAOYSA-N
MW423.20 g/mol
LogP3.67
Rot. Bonds6

About N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide

N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide (PubChem CID 14577516) has the molecular formula C12H8F7N3O6 and a molecular weight of 423.20 g/mol. Its IUPAC name is N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
PubChem CID14577516
Molecular FormulaC12H8F7N3O6
Molecular Weight423.20 g/mol
Exact Mass423.03
IUPAC NameN-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
SMILESCCOc1cc(NC(=O)C(F)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7N3O6/c1-2-28-8-3-5(6(21(24)25)4-7(8)22(26)27)20-9(23)10(13,11(14,15)16)12(17,18)19/h3-4H,2H2,1H3,(H,20,23)
InChIKeyQJMFUPRLGCSIHK-UHFFFAOYSA-N
XLogP3.67
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
CID 154134318
(4,5-diethoxy-2-nitrophenyl)hydrazine
CID 60920771
N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
CID 3109819
2,2-dichloro-N-(4,5-diethoxy-2-nitrophenyl)cyclopropane-1-carboxamide
CID 78828996
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
N-(4,5-diethoxy-2-nitrophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 86912998

Frequently Asked Questions

What is the IUPAC name of N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide (CID 14577516) is N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide is CCOc1cc(NC(=O)C(F)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
The InChIKey is QJMFUPRLGCSIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7N3O6/c1-2-28-8-3-5(6(21(24)25)4-7(8)22(26)27)20-9(23)10(13,11(14,15)16)12(17,18)19/h3-4H,2H2,1H3,(H,20,23).
What are the key properties of N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide?
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide has a molecular weight of 423.20 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 14577516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).