N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide

C13H15F2NO2 — CID 115176125

IUPACN-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC(C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-8(17)12(18)16-7-13(2,3)9-4-5-10(14)11(15)6-9/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyCMCNGNCSXCSWOK-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.95
Rot. Bonds4

About N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide

N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide (PubChem CID 115176125) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
PubChem CID115176125
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC NameN-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC(C)(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c1-8(17)12(18)16-7-13(2,3)9-4-5-10(14)11(15)6-9/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyCMCNGNCSXCSWOK-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-hydroxypropanamide
CID 115141139
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142662
[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]carbamic acid
CID 115171370
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120
N-(2-methyl-2-pyridin-4-ylpropyl)-2-oxopropanamide
CID 115176145
2-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223528
N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
3-[[2-(3,4-difluorophenyl)-2-methylpropyl]amino]propane-1,2-diol
CID 115122499
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,4-difluorobenzamide
CID 110445671
[2-(4-ethoxy-3-fluorophenyl)-2-methylpropyl]carbamic acid
CID 115171411
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide (CID 115176125) is N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide is CC(=O)C(=O)NCC(C)(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide?
The InChIKey is CMCNGNCSXCSWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-8(17)12(18)16-7-13(2,3)9-4-5-10(14)11(15)6-9/h4-6H,7H2,1-3H3,(H,16,18).
What are the key properties of N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide?
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide has a molecular weight of 255.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide is sourced from PubChem (CID 115176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).