[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol

C13H19F2N3O — CID 155352776

IUPAC[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C13H19F2N3O/c1-8-4-11-10(6-16-8)12-13(14,15)5-9(7-19)2-3-18(12)17-11/h8-9,16,19H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUNIPPVFPMAVKKQ-RKDXNWHRSA-N
MW271.31 g/mol
LogP1.41
Rot. Bonds1

About [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol

[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol (PubChem CID 155352776) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol.

Molecular Properties

Compound Name[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol
PubChem CID155352776
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C13H19F2N3O/c1-8-4-11-10(6-16-8)12-13(14,15)5-9(7-19)2-3-18(12)17-11/h8-9,16,19H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUNIPPVFPMAVKKQ-RKDXNWHRSA-N
XLogP1.41
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol?
The IUPAC name of [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol (CID 155352776) is [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol.
What is the SMILES notation for [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol?
The canonical SMILES for [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol is C[C@@H]1Cc2nn3c(c2CN1)C(F)(F)C[C@H](CO)CC3.
What is the InChIKey of [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol?
The InChIKey is UNIPPVFPMAVKKQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-8-4-11-10(6-16-8)12-13(14,15)5-9(7-19)2-3-18(12)17-11/h8-9,16,19H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol?
[(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol has a molecular weight of 271.31 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,12R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-yl]methanol is sourced from PubChem (CID 155352776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).