4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol

C12H21F2N3O2 — CID 103147773

IUPAC4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CCOCC(F)F
InChIInChI=1S/C12H21F2N3O2/c1-9(2)6-17-12(15-8-16-17)5-10(18)3-4-19-7-11(13)14/h8-11,18H,3-7H2,1-2H3
InChIKeyRMMQBCXMUFFCAP-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.51
Rot. Bonds9

About 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol

4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol (PubChem CID 103147773) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
PubChem CID103147773
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESCC(C)Cn1ncnc1CC(O)CCOCC(F)F
InChIInChI=1S/C12H21F2N3O2/c1-9(2)6-17-12(15-8-16-17)5-10(18)3-4-19-7-11(13)14/h8-11,18H,3-7H2,1-2H3
InChIKeyRMMQBCXMUFFCAP-UHFFFAOYSA-N
XLogP1.51
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.51
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-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol (CID 103147773) is 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol is CC(C)Cn1ncnc1CC(O)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
The InChIKey is RMMQBCXMUFFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-9(2)6-17-12(15-8-16-17)5-10(18)3-4-19-7-11(13)14/h8-11,18H,3-7H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol?
4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol has a molecular weight of 277.31 g/mol, XLogP of 1.51, 9 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-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol is sourced from PubChem (CID 103147773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).