1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C20H19F3N4O4 — CID 129144940

IUPAC1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCC(=O)c1cc(C)c(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C20H19F3N4O4/c1-11-9-18(12(2)8-14(11)13(3)28)30-10-15-16(27-19(29)26(4)24-25-27)6-5-7-17(15)31-20(21,22)23/h5-9H,10H2,1-4H3
InChIKeyAEAFKCMPHZJFOT-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.26
Rot. Bonds6

About 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 129144940) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID129144940
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCC(=O)c1cc(C)c(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C20H19F3N4O4/c1-11-9-18(12(2)8-14(11)13(3)28)30-10-15-16(27-19(29)26(4)24-25-27)6-5-7-17(15)31-20(21,22)23/h5-9H,10H2,1-4H3
InChIKeyAEAFKCMPHZJFOT-UHFFFAOYSA-N
XLogP3.26
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 129144940) is 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is CC(=O)c1cc(C)c(OCc2c(OC(F)(F)F)cccc2-n2nnn(C)c2=O)cc1C.
What is the InChIKey of 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is AEAFKCMPHZJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-11-9-18(12(2)8-14(11)13(3)28)30-10-15-16(27-19(29)26(4)24-25-27)6-5-7-17(15)31-20(21,22)23/h5-9H,10H2,1-4H3.
What are the key properties of 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 436.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 129144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).