[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H13F2NO3 — CID 3691417

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-7-4-9(7)13(18)19-6-12(17)16-11-3-2-8(14)5-10(11)15/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)
InChIKeyDSGMVPQEZIPTQS-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.10
Rot. Bonds4

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 3691417) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID3691417
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO3/c1-7-4-9(7)13(18)19-6-12(17)16-11-3-2-8(14)5-10(11)15/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)
InChIKeyDSGMVPQEZIPTQS-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3529146
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230652
trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
[2-(2,4-difluoroanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928928
cis-[2-oxo-2-(2-phenoxyanilino)ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2355096
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 3691417) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is DSGMVPQEZIPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7-4-9(7)13(18)19-6-12(17)16-11-3-2-8(14)5-10(11)15/h2-3,5,7,9H,4,6H2,1H3,(H,16,17).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3691417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).