methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate

C15H12F3NO3 — CID 86606273

IUPACmethyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H12F3NO3/c1-22-13(20)9-19(14(21)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyHUAURIWHJWTMHP-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate

methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 86606273) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID86606273
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H12F3NO3/c1-22-13(20)9-19(14(21)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyHUAURIWHJWTMHP-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate (CID 86606273) is methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)CN(C(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is HUAURIWHJWTMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-13(20)9-19(14(21)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate?
methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 311.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[naphthalen-1-yl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 86606273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).