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

C18H25F3N4O2 — CID 45110570

IUPAC2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ccc(C(F)(F)F)cn1)n1cncn1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)14(25-12-22-11-24-25)6-4-5-9-27-15-8-7-13(10-23-15)18(19,20)21/h7-8,10-12,14,16,26H,4-6,9H2,1-3H3
InChIKeyMKZBOGZFLDPAQM-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.89
Rot. Bonds8

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

2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol (PubChem CID 45110570) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
PubChem CID45110570
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ccc(C(F)(F)F)cn1)n1cncn1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)14(25-12-22-11-24-25)6-4-5-9-27-15-8-7-13(10-23-15)18(19,20)21/h7-8,10-12,14,16,26H,4-6,9H2,1-3H3
InChIKeyMKZBOGZFLDPAQM-UHFFFAOYSA-N
XLogP3.89
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.89
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 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol (CID 45110570) is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol.
What is the SMILES notation for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The canonical SMILES for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol is CC(C)(C)C(O)C(CCCCOc1ccc(C(F)(F)F)cn1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
The InChIKey is MKZBOGZFLDPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)16(26)14(25-12-22-11-24-25)6-4-5-9-27-15-8-7-13(10-23-15)18(19,20)21/h7-8,10-12,14,16,26H,4-6,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol?
2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol has a molecular weight of 386.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol is sourced from PubChem (CID 45110570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).