2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

C17H19F6N3OS — CID 23225889

IUPAC2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
SMILESCCC(SC(F)(F)C(F)F)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F6N3OS/c1-3-14(28-17(22,23)15(20)21)10(2)16(27,7-26-9-24-8-25-26)12-5-4-11(18)6-13(12)19/h4-6,8-10,14-15,27H,3,7H2,1-2H3
InChIKeyHAJCNNHUVRAAGA-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.45
Rot. Bonds9

About 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol (PubChem CID 23225889) has the molecular formula C17H19F6N3OS and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
PubChem CID23225889
Molecular FormulaC17H19F6N3OS
Molecular Weight427.41 g/mol
Exact Mass427.12
IUPAC Name2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
SMILESCCC(SC(F)(F)C(F)F)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H19F6N3OS/c1-3-14(28-17(22,23)15(20)21)10(2)16(27,7-26-9-24-8-25-26)12-5-4-11(18)6-13(12)19/h4-6,8-10,14-15,27H,3,7H2,1-2H3
InChIKeyHAJCNNHUVRAAGA-UHFFFAOYSA-N
XLogP4.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol (CID 23225889) is 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol is CCC(SC(F)(F)C(F)F)C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The InChIKey is HAJCNNHUVRAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3OS/c1-3-14(28-17(22,23)15(20)21)10(2)16(27,7-26-9-24-8-25-26)12-5-4-11(18)6-13(12)19/h4-6,8-10,14-15,27H,3,7H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?
2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol has a molecular weight of 427.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethylsulfanyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol is sourced from PubChem (CID 23225889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).