2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C12H16F6N2O3 — CID 175855300

IUPAC2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O.C2HF3O2/c1-9(2,10(11,12)13)15-8(16)7-5-3-14-4-6(5)7;3-2(4,5)1(6)7/h5-7,14H,3-4H2,1-2H3,(H,15,16);(H,6,7)/t5-,6+,7?;
InChIKeyMGAPRWHTIDZNPI-VPEOJXMDSA-N
MW350.26 g/mol
LogP1.54
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 175855300) has the molecular formula C12H16F6N2O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID175855300
Molecular FormulaC12H16F6N2O3
Molecular Weight350.26 g/mol
Exact Mass350.11
IUPAC Name2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O.C2HF3O2/c1-9(2,10(11,12)13)15-8(16)7-5-3-14-4-6(5)7;3-2(4,5)1(6)7/h5-7,14H,3-4H2,1-2H3,(H,15,16);(H,6,7)/t5-,6+,7?;
InChIKeyMGAPRWHTIDZNPI-VPEOJXMDSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 175855300) is 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1[C@H]2CNC[C@@H]12)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is MGAPRWHTIDZNPI-VPEOJXMDSA-N. The full InChI is InChI=1S/C10H15F3N2O.C2HF3O2/c1-9(2,10(11,12)13)15-8(16)7-5-3-14-4-6(5)7;3-2(4,5)1(6)7/h5-7,14H,3-4H2,1-2H3,(H,15,16);(H,6,7)/t5-,6+,7?;.
What are the key properties of 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;(1R,5S)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 175855300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).