N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide

C11H11F2NO2 — CID 63795355

IUPACN-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO2/c1-7(15)4-11(16)14-6-8-5-9(12)2-3-10(8)13/h2-3,5H,4,6H2,1H3,(H,14,16)
InChIKeyVCPBMYSXILDVCV-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.56
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide

N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide (PubChem CID 63795355) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
PubChem CID63795355
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C11H11F2NO2/c1-7(15)4-11(16)14-6-8-5-9(12)2-3-10(8)13/h2-3,5H,4,6H2,1H3,(H,14,16)
InChIKeyVCPBMYSXILDVCV-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
CID 115176410
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
N,N'-bis[(2,5-difluorophenyl)methyl]-2-methylidenebutanediamide
CID 155513092
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
2-[4-(aminomethyl)phenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793376
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
2-(cyclopentylamino)-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793411
N-[(2,5-difluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107030045
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
N-[(2,5-difluorophenyl)methyl]-5-fluoro-2-hydroxybenzamide
CID 79880980

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide (CID 63795355) is N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide?
The InChIKey is VCPBMYSXILDVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-7(15)4-11(16)14-6-8-5-9(12)2-3-10(8)13/h2-3,5H,4,6H2,1H3,(H,14,16).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide?
N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide has a molecular weight of 227.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 63795355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).