N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide

C13H13ClFNO3 — CID 57069458

IUPACN-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C(=O)C(C)Cl)ccc1F
InChIInChI=1S/C13H13ClFNO3/c1-7(17)5-12(18)16-11-6-9(3-4-10(11)15)13(19)8(2)14/h3-4,6,8H,5H2,1-2H3,(H,16,18)
InChIKeyKSKFVOQFRBVPTF-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.55
Rot. Bonds5

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

N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide (PubChem CID 57069458) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide
PubChem CID57069458
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC NameN-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C(=O)C(C)Cl)ccc1F
InChIInChI=1S/C13H13ClFNO3/c1-7(17)5-12(18)16-11-6-9(3-4-10(11)15)13(19)8(2)14/h3-4,6,8H,5H2,1-2H3,(H,16,18)
InChIKeyKSKFVOQFRBVPTF-UHFFFAOYSA-N
XLogP2.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-4-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 110903075
N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide
CID 82044753
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
N-(2-amino-4-fluorophenyl)-3-oxobutanamide
CID 110477415
3-[(2-aminoacetyl)amino]-4-fluorobenzamide
CID 43706066
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3-oxobutanamide
CID 54867267
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
N-(2-fluoro-5-propanoylphenyl)-5-oxohexanamide
CID 166263366
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-acetamido-N-(3-aminobutyl)-4-fluorobenzamide;hydrochloride
CID 119496404
N-(2-bromo-4-fluorophenyl)-3-oxobutanamide
CID 28939516
4-(2-chloropropanoyl)-2-fluorobenzaldehyde
CID 130955426

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide?
The IUPAC name of N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide (CID 57069458) is N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide.
What is the SMILES notation for N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide?
The canonical SMILES for N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1cc(C(=O)C(C)Cl)ccc1F.
What is the InChIKey of N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide?
The InChIKey is KSKFVOQFRBVPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-7(17)5-12(18)16-11-6-9(3-4-10(11)15)13(19)8(2)14/h3-4,6,8H,5H2,1-2H3,(H,16,18).
What are the key properties of N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide?
N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide has a molecular weight of 285.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide is sourced from PubChem (CID 57069458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).