N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C13H11F3N2O — CID 141292874

IUPACN-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(NC(=O)c1ccc2c3[nH]c-3cc1-2)C(F)(F)F
InChIInChI=1S/C13H11F3N2O/c1-12(2,13(14,15)16)18-11(19)7-4-3-6-8(7)5-9-10(6)17-9/h3-5,17H,1-2H3,(H,18,19)
InChIKeyKEZSDQZTWKNFMI-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.17
Rot. Bonds2

About N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141292874) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141292874
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC NameN-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(NC(=O)c1ccc2c3[nH]c-3cc1-2)C(F)(F)F
InChIInChI=1S/C13H11F3N2O/c1-12(2,13(14,15)16)18-11(19)7-4-3-6-8(7)5-9-10(6)17-9/h3-5,17H,1-2H3,(H,18,19)
InChIKeyKEZSDQZTWKNFMI-UHFFFAOYSA-N
XLogP3.17
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141292874) is N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(NC(=O)c1ccc2c3[nH]c-3cc1-2)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is KEZSDQZTWKNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-12(2,13(14,15)16)18-11(19)7-4-3-6-8(7)5-9-10(6)17-9/h3-5,17H,1-2H3,(H,18,19).
What are the key properties of N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 268.24 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).