N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide

C10H9F3N2O5 — CID 110443180

IUPACN-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9F3N2O5/c1-19-7-3-5(14-9(16)10(11,12)13)6(15(17)18)4-8(7)20-2/h3-4H,1-2H3,(H,14,16)
InChIKeyXZXALHHSRCOPJC-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.11
Rot. Bonds4

About N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide

N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 110443180) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID110443180
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC NameN-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9F3N2O5/c1-19-7-3-5(14-9(16)10(11,12)13)6(15(17)18)4-8(7)20-2/h3-4H,1-2H3,(H,14,16)
InChIKeyXZXALHHSRCOPJC-UHFFFAOYSA-N
XLogP2.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.11
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'}

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Related Compounds

methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
CID 110446745
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
N-[4-methoxy-2-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 541150
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide (CID 110443180) is N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide is COc1cc(NC(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is XZXALHHSRCOPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-19-7-3-5(14-9(16)10(11,12)13)6(15(17)18)4-8(7)20-2/h3-4H,1-2H3,(H,14,16).
What are the key properties of N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide?
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 294.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 110443180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).