8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol

C17H23F2N3O2 — CID 67360886

IUPAC8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)C(O)C(CCCCOc1cc(F)ccc1F)n1cncn1
InChIInChI=1S/C17H23F2N3O2/c1-12(2)17(23)15(22-11-20-10-21-22)5-3-4-8-24-16-9-13(18)6-7-14(16)19/h6-7,9-12,15,17,23H,3-5,8H2,1-2H3
InChIKeyAWTCDMRDASLZNR-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.36
Rot. Bonds9

About 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol

8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol (PubChem CID 67360886) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol.

Molecular Properties

Compound Name8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
PubChem CID67360886
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)C(O)C(CCCCOc1cc(F)ccc1F)n1cncn1
InChIInChI=1S/C17H23F2N3O2/c1-12(2)17(23)15(22-11-20-10-21-22)5-3-4-8-24-16-9-13(18)6-7-14(16)19/h6-7,9-12,15,17,23H,3-5,8H2,1-2H3
InChIKeyAWTCDMRDASLZNR-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The IUPAC name of 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol (CID 67360886) is 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol.
What is the SMILES notation for 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The canonical SMILES for 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol is CC(C)C(O)C(CCCCOc1cc(F)ccc1F)n1cncn1.
What is the InChIKey of 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The InChIKey is AWTCDMRDASLZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-12(2)17(23)15(22-11-20-10-21-22)5-3-4-8-24-16-9-13(18)6-7-14(16)19/h6-7,9-12,15,17,23H,3-5,8H2,1-2H3.
What are the key properties of 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol has a molecular weight of 339.39 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-difluorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol is sourced from PubChem (CID 67360886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).