[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid

C17H15F5N2O4 — CID 22261961

IUPAC[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cccc(OC(F)(F)C(F)F)n1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15F5N2O4/c18-10-6-4-9(5-7-10)14(25)12(24-16(26)27)8-11-2-1-3-13(23-11)28-17(21,22)15(19)20/h1-7,12,14-15,24-25H,8H2,(H,26,27)
InChIKeyDDEKAJUBYNPEPD-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.37
Rot. Bonds8

About [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid

[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid (PubChem CID 22261961) has the molecular formula C17H15F5N2O4 and a molecular weight of 406.31 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid
PubChem CID22261961
Molecular FormulaC17H15F5N2O4
Molecular Weight406.31 g/mol
Exact Mass406.10
IUPAC Name[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(Cc1cccc(OC(F)(F)C(F)F)n1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15F5N2O4/c18-10-6-4-9(5-7-10)14(25)12(24-16(26)27)8-11-2-1-3-13(23-11)28-17(21,22)15(19)20/h1-7,12,14-15,24-25H,8H2,(H,26,27)
InChIKeyDDEKAJUBYNPEPD-UHFFFAOYSA-N
XLogP3.37
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.37
H-Bond Donors ≤ 53
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 [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid?
The IUPAC name of [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid (CID 22261961) is [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid is O=C(O)NC(Cc1cccc(OC(F)(F)C(F)F)n1)C(O)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid?
The InChIKey is DDEKAJUBYNPEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O4/c18-10-6-4-9(5-7-10)14(25)12(24-16(26)27)8-11-2-1-3-13(23-11)28-17(21,22)15(19)20/h1-7,12,14-15,24-25H,8H2,(H,26,27).
What are the key properties of [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid?
[1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid has a molecular weight of 406.31 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 22261961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).