N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid

C20H19F6NO4 — CID 159162955

IUPACN-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid
SMILESCON(C)C(=O)c1ccc(C(F)(F)F)c(C)c1.Cc1cc(C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2.C9H7F3O2/c1-7-6-8(10(16)15(2)17-3)4-5-9(7)11(12,13)14;1-5-4-6(8(13)14)2-3-7(5)9(10,11)12/h4-6H,1-3H3;2-4H,1H3,(H,13,14)
InChIKeyKKSNDLQUYOWIDW-UHFFFAOYSA-N
MW451.36 g/mol
LogP5.36
Rot. Bonds3

About N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid

N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid (PubChem CID 159162955) has the molecular formula C20H19F6NO4 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound NameN-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid
PubChem CID159162955
Molecular FormulaC20H19F6NO4
Molecular Weight451.36 g/mol
Exact Mass451.12
IUPAC NameN-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid
SMILESCON(C)C(=O)c1ccc(C(F)(F)F)c(C)c1.Cc1cc(C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2.C9H7F3O2/c1-7-6-8(10(16)15(2)17-3)4-5-9(7)11(12,13)14;1-5-4-6(8(13)14)2-3-7(5)9(10,11)12/h4-6H,1-3H3;2-4H,1H3,(H,13,14)
InChIKeyKKSNDLQUYOWIDW-UHFFFAOYSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid (CID 159162955) is N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid is CON(C)C(=O)c1ccc(C(F)(F)F)c(C)c1.Cc1cc(C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is KKSNDLQUYOWIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2.C9H7F3O2/c1-7-6-8(10(16)15(2)17-3)4-5-9(7)11(12,13)14;1-5-4-6(8(13)14)2-3-7(5)9(10,11)12/h4-6H,1-3H3;2-4H,1H3,(H,13,14).
What are the key properties of N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid?
N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 451.36 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N,3-dimethyl-4-(trifluoromethyl)benzamide;3-methyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159162955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).