N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide

C18H17F3N2O5 — CID 8801965

IUPACN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17F3N2O5/c1-11-9-12(3-5-15(11)23(25)26)17(24)22-14-10-13(18(19,20)21)4-6-16(14)28-8-7-27-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)
InChIKeyZZWPDVZKMCUZEC-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 8801965) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID8801965
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17F3N2O5/c1-11-9-12(3-5-15(11)23(25)26)17(24)22-14-10-13(18(19,20)21)4-6-16(14)28-8-7-27-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)
InChIKeyZZWPDVZKMCUZEC-UHFFFAOYSA-N
XLogP4.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,5-dimethoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 2671998
3-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 4880939
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574118
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78778220
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 78777792
3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761442
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 26177491
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17439153
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methyl-5-methylsulfanylbenzamide
CID 55532465

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide (CID 8801965) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is ZZWPDVZKMCUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11-9-12(3-5-15(11)23(25)26)17(24)22-14-10-13(18(19,20)21)4-6-16(14)28-8-7-27-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 398.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 8801965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).