[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate

C12H13ClFNO3 — CID 7782627

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(2)12(17)18-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHNCNLAZKNLVQHL-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.62
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 7782627) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
PubChem CID7782627
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(2)12(17)18-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHNCNLAZKNLVQHL-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590501
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
4-amino-N-(4-chloro-2-fluorophenyl)-3-ethoxybutanamide
CID 114227336
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588489

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate (CID 7782627) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is HNCNLAZKNLVQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(2)12(17)18-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 273.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 7782627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).