[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C14H13F3N2O3 — CID 99799797

IUPAC[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-10(22-13(21)14(15,16)17)12(20)19(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3/t10-/m1/s1
InChIKeyRAQLYJMBSKBIFZ-SNVBAGLBSA-N
MW314.26 g/mol
LogP2.43
Rot. Bonds5

About [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 99799797) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID99799797
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-10(22-13(21)14(15,16)17)12(20)19(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3/t10-/m1/s1
InChIKeyRAQLYJMBSKBIFZ-SNVBAGLBSA-N
XLogP2.43
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 43023870
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 35653000

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 99799797) is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is C[C@@H](OC(=O)C(F)(F)F)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RAQLYJMBSKBIFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-10(22-13(21)14(15,16)17)12(20)19(9-5-8-18)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 314.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 99799797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).