(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol

C14H15FN6O — CID 151943205

IUPAC(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C14H15FN6O/c15-10-4-1-3-9(7-10)12-8-21(20-18-12)13-6-2-5-11(14(13)22)17-19-16/h1,3-4,7-8,11,13-14,22H,2,5-6H2/t11-,13+,14+/m1/s1
InChIKeyTVCLXXXONZIFIL-XBFCOCLRSA-N
MW302.31 g/mol
LogP2.85
Rot. Bonds3

About (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol

(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol (PubChem CID 151943205) has the molecular formula C14H15FN6O and a molecular weight of 302.31 g/mol. Its IUPAC name is (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol
PubChem CID151943205
Molecular FormulaC14H15FN6O
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C14H15FN6O/c15-10-4-1-3-9(7-10)12-8-21(20-18-12)13-6-2-5-11(14(13)22)17-19-16/h1,3-4,7-8,11,13-14,22H,2,5-6H2/t11-,13+,14+/m1/s1
InChIKeyTVCLXXXONZIFIL-XBFCOCLRSA-N
XLogP2.85
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902507
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902515
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902582
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenylpiperidin-3-ol
CID 46902506
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902571
(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902575
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902579
(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902601
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902702
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol
CID 46902705

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol?
The IUPAC name of (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol (CID 151943205) is (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol is [N-]=[N+]=N[C@@H]1CCC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol?
The InChIKey is TVCLXXXONZIFIL-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H15FN6O/c15-10-4-1-3-9(7-10)12-8-21(20-18-12)13-6-2-5-11(14(13)22)17-19-16/h1,3-4,7-8,11,13-14,22H,2,5-6H2/t11-,13+,14+/m1/s1.
What are the key properties of (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol?
(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol has a molecular weight of 302.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 151943205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).