1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol

C17H20ClF2N3O2 — CID 68561232

IUPAC1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESOC(C(CCCCOc1cccc(F)c1F)n1cncn1)C1(Cl)CC1
InChIInChI=1S/C17H20ClF2N3O2/c18-17(7-8-17)16(24)13(23-11-21-10-22-23)5-1-2-9-25-14-6-3-4-12(19)15(14)20/h3-4,6,10-11,13,16,24H,1-2,5,7-9H2
InChIKeyJHGUUKXZYWCJAC-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.48
Rot. Bonds9

About 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol

1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol (PubChem CID 68561232) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
PubChem CID68561232
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESOC(C(CCCCOc1cccc(F)c1F)n1cncn1)C1(Cl)CC1
InChIInChI=1S/C17H20ClF2N3O2/c18-17(7-8-17)16(24)13(23-11-21-10-22-23)5-1-2-9-25-14-6-3-4-12(19)15(14)20/h3-4,6,10-11,13,16,24H,1-2,5,7-9H2
InChIKeyJHGUUKXZYWCJAC-UHFFFAOYSA-N
XLogP3.48
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The IUPAC name of 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol (CID 68561232) is 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol.
What is the SMILES notation for 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The canonical SMILES for 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol is OC(C(CCCCOc1cccc(F)c1F)n1cncn1)C1(Cl)CC1.
What is the InChIKey of 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The InChIKey is JHGUUKXZYWCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c18-17(7-8-17)16(24)13(23-11-21-10-22-23)5-1-2-9-25-14-6-3-4-12(19)15(14)20/h3-4,6,10-11,13,16,24H,1-2,5,7-9H2.
What are the key properties of 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol has a molecular weight of 371.82 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorocyclopropyl)-6-(2,3-difluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol is sourced from PubChem (CID 68561232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).