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

C17H21ClFN3O2 — CID 68559422

IUPAC1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESOC(C(CCCCOc1ccccc1F)n1cncn1)C1(Cl)CC1
InChIInChI=1S/C17H21ClFN3O2/c18-17(8-9-17)16(23)14(22-12-20-11-21-22)6-3-4-10-24-15-7-2-1-5-13(15)19/h1-2,5,7,11-12,14,16,23H,3-4,6,8-10H2
InChIKeyNSNAVFTVWCWGIW-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.34
Rot. Bonds9

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

1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol (PubChem CID 68559422) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
PubChem CID68559422
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESOC(C(CCCCOc1ccccc1F)n1cncn1)C1(Cl)CC1
InChIInChI=1S/C17H21ClFN3O2/c18-17(8-9-17)16(23)14(22-12-20-11-21-22)6-3-4-10-24-15-7-2-1-5-13(15)19/h1-2,5,7,11-12,14,16,23H,3-4,6,8-10H2
InChIKeyNSNAVFTVWCWGIW-UHFFFAOYSA-N
XLogP3.34
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.34
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-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The IUPAC name of 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol (CID 68559422) is 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol.
What is the SMILES notation for 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The canonical SMILES for 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol is OC(C(CCCCOc1ccccc1F)n1cncn1)C1(Cl)CC1.
What is the InChIKey of 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The InChIKey is NSNAVFTVWCWGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-17(8-9-17)16(23)14(22-12-20-11-21-22)6-3-4-10-24-15-7-2-1-5-13(15)19/h1-2,5,7,11-12,14,16,23H,3-4,6,8-10H2.
What are the key properties of 1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
1-(1-chlorocyclopropyl)-6-(2-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol has a molecular weight of 353.83 g/mol, XLogP of 3.34, 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-fluorophenoxy)-2-(1,2,4-triazol-1-yl)hexan-1-ol is sourced from PubChem (CID 68559422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).