8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol

C18H26FN3O — CID 23067698

IUPAC8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol
SMILESCC(C)(F)CCC(CC(O)CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C18H26FN3O/c1-18(2,19)11-10-15(17-20-13-21-22-17)12-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15-16,23H,8-12H2,1-2H3,(H,20,21,22)
InChIKeyCPXQLWHAMKOPQT-UHFFFAOYSA-N
MW319.42 g/mol
LogP3.80
Rot. Bonds9

About 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol

8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol (PubChem CID 23067698) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol.

Molecular Properties

Compound Name8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol
PubChem CID23067698
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol
SMILESCC(C)(F)CCC(CC(O)CCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C18H26FN3O/c1-18(2,19)11-10-15(17-20-13-21-22-17)12-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15-16,23H,8-12H2,1-2H3,(H,20,21,22)
InChIKeyCPXQLWHAMKOPQT-UHFFFAOYSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol?
The IUPAC name of 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol (CID 23067698) is 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol.
What is the SMILES notation for 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol?
The canonical SMILES for 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol is CC(C)(F)CCC(CC(O)CCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol?
The InChIKey is CPXQLWHAMKOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-18(2,19)11-10-15(17-20-13-21-22-17)12-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15-16,23H,8-12H2,1-2H3,(H,20,21,22).
What are the key properties of 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol?
8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol has a molecular weight of 319.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-8-methyl-1-phenyl-5-(1H-1,2,4-triazol-5-yl)nonan-3-ol is sourced from PubChem (CID 23067698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).