2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

C16H17F6N3O2 — CID 57006277

IUPAC2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(C)(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F6N3O2/c1-14(2,7-27-16(21,22)13(19)20)15(26,6-12-23-8-24-25-12)10-4-3-9(17)5-11(10)18/h3-5,8,13,26H,6-7H2,1-2H3,(H,23,24,25)
InChIKeyYRHPEVLPSSECKS-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.41
Rot. Bonds8

About 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (PubChem CID 57006277) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
PubChem CID57006277
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Name2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(C)(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F6N3O2/c1-14(2,7-27-16(21,22)13(19)20)15(26,6-12-23-8-24-25-12)10-4-3-9(17)5-11(10)18/h3-5,8,13,26H,6-7H2,1-2H3,(H,23,24,25)
InChIKeyYRHPEVLPSSECKS-UHFFFAOYSA-N
XLogP3.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (CID 57006277) is 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is CC(C)(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The InChIKey is YRHPEVLPSSECKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c1-14(2,7-27-16(21,22)13(19)20)15(26,6-12-23-8-24-25-12)10-4-3-9(17)5-11(10)18/h3-5,8,13,26H,6-7H2,1-2H3,(H,23,24,25).
What are the key properties of 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol has a molecular weight of 397.32 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is sourced from PubChem (CID 57006277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).