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

C18H25F2N3O2 — CID 67285455

IUPAC7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1ccc(F)cc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H25F2N3O2/c1-17(2,3)18(24,11-16-21-12-22-23-16)8-4-5-9-25-15-7-6-13(19)10-14(15)20/h6-7,10,12,24H,4-5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyBJXWFGDFYVPOIE-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.65
Rot. Bonds8

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

7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol (PubChem CID 67285455) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
PubChem CID67285455
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1ccc(F)cc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H25F2N3O2/c1-17(2,3)18(24,11-16-21-12-22-23-16)8-4-5-9-25-15-7-6-13(19)10-14(15)20/h6-7,10,12,24H,4-5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyBJXWFGDFYVPOIE-UHFFFAOYSA-N
XLogP3.65
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.65
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-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The IUPAC name of 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol (CID 67285455) is 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The canonical SMILES for 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol is CC(C)(C)C(O)(CCCCOc1ccc(F)cc1F)Cc1ncn[nH]1.
What is the InChIKey of 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
The InChIKey is BJXWFGDFYVPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-17(2,3)18(24,11-16-21-12-22-23-16)8-4-5-9-25-15-7-6-13(19)10-14(15)20/h6-7,10,12,24H,4-5,8-9,11H2,1-3H3,(H,21,22,23).
What are the key properties of 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol?
7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol has a molecular weight of 353.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylmethyl)heptan-3-ol is sourced from PubChem (CID 67285455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).