N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide

C15H20BrFN2O2 — CID 2495387

IUPACN-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(NC(=O)C(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O2/c1-8(2)14(20)18-13(19-15(21)9(3)4)11-7-10(16)5-6-12(11)17/h5-9,13H,1-4H3,(H,18,20)(H,19,21)
InChIKeyAQFFVTHRIOJHNG-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.13
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide

N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide (PubChem CID 2495387) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
PubChem CID2495387
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(NC(=O)C(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O2/c1-8(2)14(20)18-13(19-15(21)9(3)4)11-7-10(16)5-6-12(11)17/h5-9,13H,1-4H3,(H,18,20)(H,19,21)
InChIKeyAQFFVTHRIOJHNG-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide (CID 2495387) is N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide is CC(C)C(=O)NC(NC(=O)C(C)C)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
The InChIKey is AQFFVTHRIOJHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-8(2)14(20)18-13(19-15(21)9(3)4)11-7-10(16)5-6-12(11)17/h5-9,13H,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide?
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide has a molecular weight of 359.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide is sourced from PubChem (CID 2495387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).