8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

C18H24ClF3N4O2 — CID 45110442

IUPAC8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)15(27)14(26-11-23-10-25-26)6-4-5-7-28-16-13(19)8-12(9-24-16)18(20,21)22/h8-11,14-15,27H,4-7H2,1-3H3
InChIKeyBUAQMJNZASGHBF-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.54
Rot. Bonds8

About 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (PubChem CID 45110442) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.

Molecular Properties

Compound Name8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
PubChem CID45110442
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Name8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ncc(C(F)(F)F)cc1Cl)n1cncn1
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)15(27)14(26-11-23-10-25-26)6-4-5-7-28-16-13(19)8-12(9-24-16)18(20,21)22/h8-11,14-15,27H,4-7H2,1-3H3
InChIKeyBUAQMJNZASGHBF-UHFFFAOYSA-N
XLogP4.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The IUPAC name of 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (CID 45110442) is 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.
What is the SMILES notation for 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The canonical SMILES for 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is CC(C)(C)C(O)C(CCCCOc1ncc(C(F)(F)F)cc1Cl)n1cncn1.
What is the InChIKey of 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The InChIKey is BUAQMJNZASGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-17(2,3)15(27)14(26-11-23-10-25-26)6-4-5-7-28-16-13(19)8-12(9-24-16)18(20,21)22/h8-11,14-15,27H,4-7H2,1-3H3.
What are the key properties of 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol has a molecular weight of 420.86 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is sourced from PubChem (CID 45110442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).