[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate

C14H13F6NO3 — CID 58088435

IUPAC[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate
SMILESCN(CCC(OC(=O)C(F)(F)F)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H13F6NO3/c1-21(11(22)13(15,16)17)8-7-10(9-5-3-2-4-6-9)24-12(23)14(18,19)20/h2-6,10H,7-8H2,1H3
InChIKeyNYMHRGQXIDVJNM-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.24
Rot. Bonds5

About [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate

[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate (PubChem CID 58088435) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate
PubChem CID58088435
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC Name[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate
SMILESCN(CCC(OC(=O)C(F)(F)F)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H13F6NO3/c1-21(11(22)13(15,16)17)8-7-10(9-5-3-2-4-6-9)24-12(23)14(18,19)20/h2-6,10H,7-8H2,1H3
InChIKeyNYMHRGQXIDVJNM-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate (CID 58088435) is [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate is CN(CCC(OC(=O)C(F)(F)F)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate?
The InChIKey is NYMHRGQXIDVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3/c1-21(11(22)13(15,16)17)8-7-10(9-5-3-2-4-6-9)24-12(23)14(18,19)20/h2-6,10H,7-8H2,1H3.
What are the key properties of [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate?
[3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate has a molecular weight of 357.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-phenylpropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58088435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).