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

C17H21F5N5O+ — CID 167319576

IUPAC(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2c(nc[n+]2C2CCC(F)(F)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C17H21F5N5O/c1-10-8-25-13(24-9-26(25)11-3-5-16(18,19)6-4-11)12-7-23-14(27(10)12)15(2,28)17(20,21)22/h7,9-11,28H,3-6,8H2,1-2H3/q+1/t10-,15+/m0/s1
InChIKeyJKKLJXLFVGZCBP-ZUZCIYMTSA-N
MW406.38 g/mol
LogP3.13
Rot. Bonds2

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

(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 167319576) has the molecular formula C17H21F5N5O+ and a molecular weight of 406.38 g/mol. Its IUPAC name is (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID167319576
Molecular FormulaC17H21F5N5O+
Molecular Weight406.38 g/mol
Exact Mass406.17
IUPAC Name(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2c(nc[n+]2C2CCC(F)(F)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C17H21F5N5O/c1-10-8-25-13(24-9-26(25)11-3-5-16(18,19)6-4-11)12-7-23-14(27(10)12)15(2,28)17(20,21)22/h7,9-11,28H,3-6,8H2,1-2H3/q+1/t10-,15+/m0/s1
InChIKeyJKKLJXLFVGZCBP-ZUZCIYMTSA-N
XLogP3.13
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol (CID 167319576) is (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol is C[C@H]1Cn2c(nc[n+]2C2CCC(F)(F)CC2)-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JKKLJXLFVGZCBP-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H21F5N5O/c1-10-8-25-13(24-9-26(25)11-3-5-16(18,19)6-4-11)12-7-23-14(27(10)12)15(2,28)17(20,21)22/h7,9-11,28H,3-6,8H2,1-2H3/q+1/t10-,15+/m0/s1.
What are the key properties of (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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 406.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[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 167319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).