7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

C17H23ClFN3O2 — CID 45137617

IUPAC7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCOc1c(F)cccc1Cl)n1cncn1
InChIInChI=1S/C17H23ClFN3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)8-5-9-24-15-12(18)6-4-7-13(15)19/h4,6-7,10-11,14,16,23H,5,8-9H2,1-3H3
InChIKeyIBMOOYLTKUTVHA-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.88
Rot. Bonds7

About 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 45137617) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID45137617
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCOc1c(F)cccc1Cl)n1cncn1
InChIInChI=1S/C17H23ClFN3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)8-5-9-24-15-12(18)6-4-7-13(15)19/h4,6-7,10-11,14,16,23H,5,8-9H2,1-3H3
InChIKeyIBMOOYLTKUTVHA-UHFFFAOYSA-N
XLogP3.88
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.88
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 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (CID 45137617) is 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is CC(C)(C)C(O)C(CCCOc1c(F)cccc1Cl)n1cncn1.
What is the InChIKey of 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is IBMOOYLTKUTVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)8-5-9-24-15-12(18)6-4-7-13(15)19/h4,6-7,10-11,14,16,23H,5,8-9H2,1-3H3.
What are the key properties of 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 355.84 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 45137617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).