N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide

C12H9F7N2O5 — CID 3109819

IUPACN-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
SMILESCCOc1ccc(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9F7N2O5/c1-2-25-6-3-4-7(8(5-6)21(23)24)20-9(22)10(13,14)11(15,16)26-12(17,18)19/h3-5H,2H2,1H3,(H,20,22)
InChIKeyRDUYWCUSUSAGTA-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.70
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide

N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide (PubChem CID 3109819) has the molecular formula C12H9F7N2O5 and a molecular weight of 394.20 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
PubChem CID3109819
Molecular FormulaC12H9F7N2O5
Molecular Weight394.20 g/mol
Exact Mass394.04
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide
SMILESCCOc1ccc(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9F7N2O5/c1-2-25-6-3-4-7(8(5-6)21(23)24)20-9(22)10(13,14)11(15,16)26-12(17,18)19/h3-5H,2H2,1H3,(H,20,22)
InChIKeyRDUYWCUSUSAGTA-UHFFFAOYSA-N
XLogP3.70
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2,2,2-trifluoro-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493042
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 4102535
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide (CID 3109819) is N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide is CCOc1ccc(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide?
The InChIKey is RDUYWCUSUSAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7N2O5/c1-2-25-6-3-4-7(8(5-6)21(23)24)20-9(22)10(13,14)11(15,16)26-12(17,18)19/h3-5H,2H2,1H3,(H,20,22).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide?
N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide has a molecular weight of 394.20 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanamide is sourced from PubChem (CID 3109819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).