N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide

C13H16F2N2O2 — CID 108941925

IUPACN'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide
SMILESCCC(C)NC(=O)CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-3-8(2)16-12(18)7-13(19)17-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMILLWSHDIUDWQL-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.21
Rot. Bonds5

About N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide

N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide (PubChem CID 108941925) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide
PubChem CID108941925
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC NameN'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide
SMILESCCC(C)NC(=O)CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-3-8(2)16-12(18)7-13(19)17-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMILLWSHDIUDWQL-UHFFFAOYSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940959
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
N-(3,4-difluorophenyl)propanamide
CID 4285365
N'-butan-2-yl-N-(3,4-dimethylphenyl)propanediamide
CID 108941829
N'-butan-2-yl-N-(3,4-dimethoxyphenyl)propanediamide
CID 108941868
N-butan-2-yl-2-(3,4-difluoroanilino)propanamide
CID 43116673
N'-butan-2-yl-N-(4-chloro-2-methylphenyl)propanediamide
CID 108941850
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
N'-(3,4-difluorophenyl)-N-pentylpropanediamide
CID 108951995

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide?
The IUPAC name of N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide (CID 108941925) is N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide.
What is the SMILES notation for N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide?
The canonical SMILES for N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide is CCC(C)NC(=O)CC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide?
The InChIKey is MILLWSHDIUDWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-3-8(2)16-12(18)7-13(19)17-9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide?
N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide has a molecular weight of 270.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-(3,4-difluorophenyl)propanediamide is sourced from PubChem (CID 108941925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).