4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol

C9H15F2N3O2 — CID 103147826

IUPAC4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
SMILESCn1ncnc1CC(O)CCOCC(F)F
InChIInChI=1S/C9H15F2N3O2/c1-14-9(12-6-13-14)4-7(15)2-3-16-5-8(10)11/h6-8,15H,2-5H2,1H3
InChIKeyLVMRVKZKGGRDBU-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.39
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol

4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol (PubChem CID 103147826) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
PubChem CID103147826
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
SMILESCn1ncnc1CC(O)CCOCC(F)F
InChIInChI=1S/C9H15F2N3O2/c1-14-9(12-6-13-14)4-7(15)2-3-16-5-8(10)11/h6-8,15H,2-5H2,1H3
InChIKeyLVMRVKZKGGRDBU-UHFFFAOYSA-N
XLogP0.39
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.39
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 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol (CID 103147826) is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol is Cn1ncnc1CC(O)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol?
The InChIKey is LVMRVKZKGGRDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-14-9(12-6-13-14)4-7(15)2-3-16-5-8(10)11/h6-8,15H,2-5H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol?
4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol has a molecular weight of 235.23 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol is sourced from PubChem (CID 103147826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).