7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol

C18H26FN3O2 — CID 67286543

IUPAC7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1ccccc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H26FN3O2/c1-17(2,3)18(23,12-16-20-13-21-22-16)10-6-7-11-24-15-9-5-4-8-14(15)19/h4-5,8-9,13,23H,6-7,10-12H2,1-3H3,(H,20,21,22)
InChIKeyYOQYQWNXOZZHMS-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.51
Rot. Bonds8

About 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol

7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol (PubChem CID 67286543) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol.

Molecular Properties

Compound Name7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
PubChem CID67286543
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1ccccc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H26FN3O2/c1-17(2,3)18(23,12-16-20-13-21-22-16)10-6-7-11-24-15-9-5-4-8-14(15)19/h4-5,8-9,13,23H,6-7,10-12H2,1-3H3,(H,20,21,22)
InChIKeyYOQYQWNXOZZHMS-UHFFFAOYSA-N
XLogP3.51
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The IUPAC name of 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol (CID 67286543) is 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol.
What is the SMILES notation for 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The canonical SMILES for 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol is CC(C)(C)C(O)(CCCCOc1ccccc1F)Cc1ncn[nH]1.
What is the InChIKey of 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The InChIKey is YOQYQWNXOZZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-17(2,3)18(23,12-16-20-13-21-22-16)10-6-7-11-24-15-9-5-4-8-14(15)19/h4-5,8-9,13,23H,6-7,10-12H2,1-3H3,(H,20,21,22).
What are the key properties of 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol has a molecular weight of 335.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol is sourced from PubChem (CID 67286543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).