ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate

C19H16F5NO4 — CID 3799337

IUPACethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1c(F)cccc1F)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-7-4-3-5-8-12)25-16(26)15-13(20)9-6-10-14(15)21/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyCKVWFQKGXAORRC-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate

ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 3799337) has the molecular formula C19H16F5NO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID3799337
Molecular FormulaC19H16F5NO4
Molecular Weight417.33 g/mol
Exact Mass417.10
IUPAC Nameethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1c(F)cccc1F)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-7-4-3-5-8-12)25-16(26)15-13(20)9-6-10-14(15)21/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyCKVWFQKGXAORRC-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2781186
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
CID 42583501
ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
CID 3791479
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
CID 122367679
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
CID 3811515
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
CID 141166754
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
CID 2264268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 3799337) is ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate is CCOC(=O)C(NC(=O)c1c(F)cccc1F)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is CKVWFQKGXAORRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-7-4-3-5-8-12)25-16(26)15-13(20)9-6-10-14(15)21/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate?
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 417.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate is sourced from PubChem (CID 3799337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).