[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

C15H16F3NO3 — CID 58597310

IUPAC[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)CCC[C@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-9(20)22-8-10-5-6-12-11(7-10)3-2-4-13(12)19-14(21)15(16,17)18/h5-7,13H,2-4,8H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyMXMHLYWIQNGHRE-CYBMUJFWSA-N
MW315.29 g/mol
LogP2.81
Rot. Bonds3

About [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 58597310) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID58597310
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)CCC[C@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-9(20)22-8-10-5-6-12-11(7-10)3-2-4-13(12)19-14(21)15(16,17)18/h5-7,13H,2-4,8H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyMXMHLYWIQNGHRE-CYBMUJFWSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (CID 58597310) is [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCc1ccc2c(c1)CCC[C@H]2NC(=O)C(F)(F)F.
What is the InChIKey of [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is MXMHLYWIQNGHRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-9(20)22-8-10-5-6-12-11(7-10)3-2-4-13(12)19-14(21)15(16,17)18/h5-7,13H,2-4,8H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
[(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 315.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 58597310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).