[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

C19H17F2NO3 — CID 8936764

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2NO3/c1-12-6-3-4-7-14(12)10-11-17(23)25-13(2)19(24)22-18-15(20)8-5-9-16(18)21/h3-11,13H,1-2H3,(H,22,24)/b11-10+/t13-/m0/s1
InChIKeyIECSXVZNRIFDJV-NHAQELONSA-N
MW345.35 g/mol
LogP3.86
Rot. Bonds5

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8936764) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8936764
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C19H17F2NO3/c1-12-6-3-4-7-14(12)10-11-17(23)25-13(2)19(24)22-18-15(20)8-5-9-16(18)21/h3-11,13H,1-2H3,(H,22,24)/b11-10+/t13-/m0/s1
InChIKeyIECSXVZNRIFDJV-NHAQELONSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936848
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8936764) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is IECSXVZNRIFDJV-NHAQELONSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-12-6-3-4-7-14(12)10-11-17(23)25-13(2)19(24)22-18-15(20)8-5-9-16(18)21/h3-11,13H,1-2H3,(H,22,24)/b11-10+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 345.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8936764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).