trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol

C13H14FN5O — CID 166831954

IUPACtrans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1CCC[C@H](n2cc3c(F)cccc3n2)[C@H]1O
InChIInChI=1S/C13H14FN5O/c14-9-3-1-4-10-8(9)7-19(17-10)12-6-2-5-11(13(12)20)16-18-15/h1,3-4,7,11-13,20H,2,5-6H2/t11?,12-,13-/m0/s1
InChIKeySQWXWYZVCQRMJF-SPOOISQMSA-N
MW275.29 g/mol
LogP2.94
Rot. Bonds2

About trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol

trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol (PubChem CID 166831954) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol
PubChem CID166831954
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Nametrans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1CCC[C@H](n2cc3c(F)cccc3n2)[C@H]1O
InChIInChI=1S/C13H14FN5O/c14-9-3-1-4-10-8(9)7-19(17-10)12-6-2-5-11(13(12)20)16-18-15/h1,3-4,7,11-13,20H,2,5-6H2/t11?,12-,13-/m0/s1
InChIKeySQWXWYZVCQRMJF-SPOOISQMSA-N
XLogP2.94
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol (CID 166831954) is trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol is [N-]=[N+]=NC1CCC[C@H](n2cc3c(F)cccc3n2)[C@H]1O.
What is the InChIKey of trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol?
The InChIKey is SQWXWYZVCQRMJF-SPOOISQMSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-9-3-1-4-10-8(9)7-19(17-10)12-6-2-5-11(13(12)20)16-18-15/h1,3-4,7,11-13,20H,2,5-6H2/t11?,12-,13-/m0/s1.
What are the key properties of trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol?
trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol has a molecular weight of 275.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,6S)-2-azido-6-(4-fluoroindazol-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 166831954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).