1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

C13H14F4N4O3 — CID 122531861

IUPAC1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(-n2nnn(C)c2=O)c(OCC(O)C(F)(F)F)cc1F
InChIInChI=1S/C13H14F4N4O3/c1-3-7-4-9(21-12(23)20(2)18-19-21)10(5-8(7)14)24-6-11(22)13(15,16)17/h4-5,11,22H,3,6H2,1-2H3
InChIKeyUHGUETUGCVAPFW-UHFFFAOYSA-N
MW350.27 g/mol
LogP0.97
Rot. Bonds5

About 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 122531861) has the molecular formula C13H14F4N4O3 and a molecular weight of 350.27 g/mol. Its IUPAC name is 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID122531861
Molecular FormulaC13H14F4N4O3
Molecular Weight350.27 g/mol
Exact Mass350.10
IUPAC Name1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(-n2nnn(C)c2=O)c(OCC(O)C(F)(F)F)cc1F
InChIInChI=1S/C13H14F4N4O3/c1-3-7-4-9(21-12(23)20(2)18-19-21)10(5-8(7)14)24-6-11(22)13(15,16)17/h4-5,11,22H,3,6H2,1-2H3
InChIKeyUHGUETUGCVAPFW-UHFFFAOYSA-N
XLogP0.97
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (CID 122531861) is 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is CCc1cc(-n2nnn(C)c2=O)c(OCC(O)C(F)(F)F)cc1F.
What is the InChIKey of 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is UHGUETUGCVAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4O3/c1-3-7-4-9(21-12(23)20(2)18-19-21)10(5-8(7)14)24-6-11(22)13(15,16)17/h4-5,11,22H,3,6H2,1-2H3.
What are the key properties of 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 350.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 122531861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).