(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

C13H12F6N4O — CID 167319556

IUPAC(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESC[C@H]1Cn2c(C(F)(F)F)cnc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C13H12F6N4O/c1-6-5-22-8(12(14,15)16)4-20-9(22)7-3-21-10(23(6)7)11(2,24)13(17,18)19/h3-4,6,24H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyQJLMSTDNGVCUGV-UPONEAKYSA-N
MW354.25 g/mol
LogP3.11
Rot. Bonds1

About (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (PubChem CID 167319556) has the molecular formula C13H12F6N4O and a molecular weight of 354.25 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
PubChem CID167319556
Molecular FormulaC13H12F6N4O
Molecular Weight354.25 g/mol
Exact Mass354.09
IUPAC Name(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESC[C@H]1Cn2c(C(F)(F)F)cnc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C13H12F6N4O/c1-6-5-22-8(12(14,15)16)4-20-9(22)7-3-21-10(23(6)7)11(2,24)13(17,18)19/h3-4,6,24H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyQJLMSTDNGVCUGV-UPONEAKYSA-N
XLogP3.11
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-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-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (CID 167319556) is (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is C[C@H]1Cn2c(C(F)(F)F)cnc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The InChIKey is QJLMSTDNGVCUGV-UPONEAKYSA-N. The full InChI is InChI=1S/C13H12F6N4O/c1-6-5-22-8(12(14,15)16)4-20-9(22)7-3-21-10(23(6)7)11(2,24)13(17,18)19/h3-4,6,24H,5H2,1-2H3/t6-,11+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol has a molecular weight of 354.25 g/mol, XLogP of 3.11, 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-[(8S)-8-methyl-5-(trifluoromethyl)-3,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is sourced from PubChem (CID 167319556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).