7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C16H13F6NO2 — CID 23346097

IUPAC7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(=O)n2c3c(cc(C(O)(C(F)(F)F)C(F)(F)F)cc13)CCC2
InChIInChI=1S/C16H13F6NO2/c1-8-5-12(24)23-4-2-3-9-6-10(7-11(8)13(9)23)14(25,15(17,18)19)16(20,21)22/h5-7,25H,2-4H2,1H3
InChIKeyMRXRBJQTNLOYTF-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.57
Rot. Bonds1

About 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 23346097) has the molecular formula C16H13F6NO2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID23346097
Molecular FormulaC16H13F6NO2
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Name7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCc1cc(=O)n2c3c(cc(C(O)(C(F)(F)F)C(F)(F)F)cc13)CCC2
InChIInChI=1S/C16H13F6NO2/c1-8-5-12(24)23-4-2-3-9-6-10(7-11(8)13(9)23)14(25,15(17,18)19)16(20,21)22/h5-7,25H,2-4H2,1H3
InChIKeyMRXRBJQTNLOYTF-UHFFFAOYSA-N
XLogP3.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 23346097) is 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is Cc1cc(=O)n2c3c(cc(C(O)(C(F)(F)F)C(F)(F)F)cc13)CCC2.
What is the InChIKey of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is MRXRBJQTNLOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO2/c1-8-5-12(24)23-4-2-3-9-6-10(7-11(8)13(9)23)14(25,15(17,18)19)16(20,21)22/h5-7,25H,2-4H2,1H3.
What are the key properties of 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 365.27 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 23346097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).