[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate

C12H13ClFNO3 — CID 7851242

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-3-11(16)18-7(2)12(17)15-10-5-4-8(14)6-9(10)13/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyBLMOUVBXTTWJLI-ZETCQYMHSA-N
MW273.69 g/mol
LogP2.76
Rot. Bonds4

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate (PubChem CID 7851242) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
PubChem CID7851242
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-3-11(16)18-7(2)12(17)15-10-5-4-8(14)6-9(10)13/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyBLMOUVBXTTWJLI-ZETCQYMHSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 55379997
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate (CID 7851242) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate is CCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The InChIKey is BLMOUVBXTTWJLI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-3-11(16)18-7(2)12(17)15-10-5-4-8(14)6-9(10)13/h4-7H,3H2,1-2H3,(H,15,17)/t7-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate has a molecular weight of 273.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate is sourced from PubChem (CID 7851242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).