N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide

C14H17F3N2O3 — CID 135190502

IUPACN-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C(F)(F)F)c1CONC=O
InChIInChI=1S/C14H17F3N2O3/c1-3-9(2)13(21)19-12-6-4-5-11(14(15,16)17)10(12)7-22-18-8-20/h4-6,8-9H,3,7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyPIIQFUNKQGOEMY-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide

N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide (PubChem CID 135190502) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide
PubChem CID135190502
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC NameN-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C(F)(F)F)c1CONC=O
InChIInChI=1S/C14H17F3N2O3/c1-3-9(2)13(21)19-12-6-4-5-11(14(15,16)17)10(12)7-22-18-8-20/h4-6,8-9H,3,7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyPIIQFUNKQGOEMY-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide?
The IUPAC name of N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide (CID 135190502) is N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(C(F)(F)F)c1CONC=O.
What is the InChIKey of N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide?
The InChIKey is PIIQFUNKQGOEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-3-9(2)13(21)19-12-6-4-5-11(14(15,16)17)10(12)7-22-18-8-20/h4-6,8-9H,3,7H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide?
N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide has a molecular weight of 318.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(formamidooxymethyl)-3-(trifluoromethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 135190502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).