(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol

C12H14F3N5O — CID 167319541

IUPAC(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C12H14F3N5O/c1-6-5-19-7(2)17-18-9(19)8-4-16-10(20(6)8)11(3,21)12(13,14)15/h4,6,21H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyLVRBZIDWRBWOMA-UPONEAKYSA-N
MW301.27 g/mol
LogP1.79
Rot. Bonds1

About (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 167319541) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID167319541
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F
InChIInChI=1S/C12H14F3N5O/c1-6-5-19-7(2)17-18-9(19)8-4-16-10(20(6)8)11(3,21)12(13,14)15/h4,6,21H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyLVRBZIDWRBWOMA-UPONEAKYSA-N
XLogP1.79
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (CID 167319541) is (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol is Cc1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LVRBZIDWRBWOMA-UPONEAKYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-6-5-19-7(2)17-18-9(19)8-4-16-10(20(6)8)11(3,21)12(13,14)15/h4,6,21H,5H2,1-3H3/t6-,11+/m0/s1.
What are the key properties of (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 301.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8S)-5,8-dimethyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 167319541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).