1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol

C11H10F5N5O2 — CID 71145332

IUPAC1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol
SMILESOC(c1ccc(C(F)(F)C(O)Cn2cnnn2)nc1)C(F)(F)F
InChIInChI=1S/C11H10F5N5O2/c12-10(13,8(22)4-21-5-18-19-20-21)7-2-1-6(3-17-7)9(23)11(14,15)16/h1-3,5,8-9,22-23H,4H2
InChIKeyBESLRMYYFJWUTR-UHFFFAOYSA-N
MW339.22 g/mol
LogP0.82
Rot. Bonds5

About 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol

1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol (PubChem CID 71145332) has the molecular formula C11H10F5N5O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol
PubChem CID71145332
Molecular FormulaC11H10F5N5O2
Molecular Weight339.22 g/mol
Exact Mass339.08
IUPAC Name1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol
SMILESOC(c1ccc(C(F)(F)C(O)Cn2cnnn2)nc1)C(F)(F)F
InChIInChI=1S/C11H10F5N5O2/c12-10(13,8(22)4-21-5-18-19-20-21)7-2-1-6(3-17-7)9(23)11(14,15)16/h1-3,5,8-9,22-23H,4H2
InChIKeyBESLRMYYFJWUTR-UHFFFAOYSA-N
XLogP0.82
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol (CID 71145332) is 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol is OC(c1ccc(C(F)(F)C(O)Cn2cnnn2)nc1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol?
The InChIKey is BESLRMYYFJWUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N5O2/c12-10(13,8(22)4-21-5-18-19-20-21)7-2-1-6(3-17-7)9(23)11(14,15)16/h1-3,5,8-9,22-23H,4H2.
What are the key properties of 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol?
1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol has a molecular weight of 339.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71145332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).