[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate

C18H16F3NO3 — CID 150966890

IUPAC[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)OC(C)(C(=O)Nc1ccccc1F)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3NO3/c1-3-16(23)25-18(2,11-8-9-12(19)14(21)10-11)17(24)22-15-7-5-4-6-13(15)20/h4-10H,3H2,1-2H3,(H,22,24)
InChIKeyLNGSYAOHWRNZMB-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.91
Rot. Bonds5

About [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate

[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate (PubChem CID 150966890) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate
PubChem CID150966890
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)OC(C)(C(=O)Nc1ccccc1F)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3NO3/c1-3-16(23)25-18(2,11-8-9-12(19)14(21)10-11)17(24)22-15-7-5-4-6-13(15)20/h4-10H,3H2,1-2H3,(H,22,24)
InChIKeyLNGSYAOHWRNZMB-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994733
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(2-fluorophenyl)hexanediamide
CID 4123319
N-(2-fluorophenyl)-2,2-dimethyl-N'-propylpropanediamide
CID 108957085
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
N-(2-fluorophenyl)-2,2-dimethyl-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108968722
N'-(2-fluorophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967144
N-(4-tert-butylphenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954690
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
N-(2-fluorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093259
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
ethyl 3-(2-fluoroanilino)-3-oxopropanoate;2-fluoroaniline
CID 158628580
N-(2-fluorophenyl)butanamide
CID 849021

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The IUPAC name of [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate (CID 150966890) is [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate is CCC(=O)OC(C)(C(=O)Nc1ccccc1F)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate?
The InChIKey is LNGSYAOHWRNZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-3-16(23)25-18(2,11-8-9-12(19)14(21)10-11)17(24)22-15-7-5-4-6-13(15)20/h4-10H,3H2,1-2H3,(H,22,24).
What are the key properties of [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate?
[2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate has a molecular weight of 351.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-1-(2-fluoroanilino)-1-oxopropan-2-yl] propanoate is sourced from PubChem (CID 150966890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).