(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol

C12H12F3N3O2 — CID 167497376

IUPAC(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
SMILESC[C@H]1Cn2nccc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C12H12F3N3O2/c1-6-5-18-7(3-4-16-18)9-8(6)10(17-20-9)11(2,19)12(13,14)15/h3-4,6,19H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyJUUYSSHQMVIASA-UPONEAKYSA-N
MW287.24 g/mol
LogP2.42
Rot. Bonds1

About (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol (PubChem CID 167497376) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
PubChem CID167497376
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
SMILESC[C@H]1Cn2nccc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C12H12F3N3O2/c1-6-5-18-7(3-4-16-18)9-8(6)10(17-20-9)11(2,19)12(13,14)15/h3-4,6,19H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyJUUYSSHQMVIASA-UPONEAKYSA-N
XLogP2.42
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol (CID 167497376) is (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol is C[C@H]1Cn2nccc2-c2onc([C@@](C)(O)C(F)(F)F)c21.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
The InChIKey is JUUYSSHQMVIASA-UPONEAKYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-6-5-18-7(3-4-16-18)9-8(6)10(17-20-9)11(2,19)12(13,14)15/h3-4,6,19H,5H2,1-2H3/t6-,11+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol has a molecular weight of 287.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[(7R)-7-methyl-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol is sourced from PubChem (CID 167497376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).