N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide

C11H11ClFNO2 — CID 115176410

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H11ClFNO2/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)
InChIKeyXCELHOXBAQFYQO-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.07
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide

N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide (PubChem CID 115176410) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
PubChem CID115176410
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H11ClFNO2/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)
InChIKeyXCELHOXBAQFYQO-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.07
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-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 115167873
2-(5-chloro-2-fluorophenyl)-N'-methylacetohydrazide
CID 116846232
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-3-oxobutanamide
CID 115176479
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
2-(5-chloro-2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
CID 82475017
2-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]acetic acid
CID 82479206
1-benzyl-3-[(5-chloro-2-fluorophenyl)methyl]urea
CID 110775324
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186572
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide (CID 115176410) is N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide is CC(=O)CC(=O)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide?
The InChIKey is XCELHOXBAQFYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/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-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide?
N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide has a molecular weight of 243.66 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 115176410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).