8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol

C20H30FN3O — CID 45110964

IUPAC8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
SMILESCC(C)(CCCC(C(O)C(C)(C)C)n1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H30FN3O/c1-19(2,3)18(25)17(24-14-22-13-23-24)7-6-12-20(4,5)15-8-10-16(21)11-9-15/h8-11,13-14,17-18,25H,6-7,12H2,1-5H3
InChIKeyDDAOUOMZYRJYNE-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.51
Rot. Bonds7

About 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol

8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol (PubChem CID 45110964) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
PubChem CID45110964
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
SMILESCC(C)(CCCC(C(O)C(C)(C)C)n1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H30FN3O/c1-19(2,3)18(25)17(24-14-22-13-23-24)7-6-12-20(4,5)15-8-10-16(21)11-9-15/h8-11,13-14,17-18,25H,6-7,12H2,1-5H3
InChIKeyDDAOUOMZYRJYNE-UHFFFAOYSA-N
XLogP4.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The IUPAC name of 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol (CID 45110964) is 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol.
What is the SMILES notation for 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The canonical SMILES for 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol is CC(C)(CCCC(C(O)C(C)(C)C)n1cncn1)c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The InChIKey is DDAOUOMZYRJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-19(2,3)18(25)17(24-14-22-13-23-24)7-6-12-20(4,5)15-8-10-16(21)11-9-15/h8-11,13-14,17-18,25H,6-7,12H2,1-5H3.
What are the key properties of 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol has a molecular weight of 347.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2,2,8-trimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol is sourced from PubChem (CID 45110964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).