8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

C18H25ClFN3O2 — CID 45139104

IUPAC8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1cc(Cl)ccc1F)n1cncn1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)17(24)15(23-12-21-11-22-23)6-4-5-9-25-16-10-13(19)7-8-14(16)20/h7-8,10-12,15,17,24H,4-6,9H2,1-3H3
InChIKeyAFDBEKMPSOEEME-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.27
Rot. Bonds8

About 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol

8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (PubChem CID 45139104) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.

Molecular Properties

Compound Name8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
PubChem CID45139104
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC Name8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1cc(Cl)ccc1F)n1cncn1
InChIInChI=1S/C18H25ClFN3O2/c1-18(2,3)17(24)15(23-12-21-11-22-23)6-4-5-9-25-16-10-13(19)7-8-14(16)20/h7-8,10-12,15,17,24H,4-6,9H2,1-3H3
InChIKeyAFDBEKMPSOEEME-UHFFFAOYSA-N
XLogP4.27
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.27
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-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The IUPAC name of 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol (CID 45139104) is 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol.
What is the SMILES notation for 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The canonical SMILES for 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is CC(C)(C)C(O)C(CCCCOc1cc(Cl)ccc1F)n1cncn1.
What is the InChIKey of 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
The InChIKey is AFDBEKMPSOEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c1-18(2,3)17(24)15(23-12-21-11-22-23)6-4-5-9-25-16-10-13(19)7-8-14(16)20/h7-8,10-12,15,17,24H,4-6,9H2,1-3H3.
What are the key properties of 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol?
8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol has a molecular weight of 369.87 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol is sourced from PubChem (CID 45139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).