1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C17H13F5N4O4 — CID 118486634

IUPAC1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C17H13F5N4O4/c1-25-16(28)26(24-23-25)12-3-2-4-14(30-17(20,21)22)11(12)8-29-13-6-5-9(27)7-10(13)15(18)19/h2-7,15,27H,8H2,1H3
InChIKeyRHACAZATVHGMGH-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 118486634) has the molecular formula C17H13F5N4O4 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID118486634
Molecular FormulaC17H13F5N4O4
Molecular Weight432.31 g/mol
Exact Mass432.09
IUPAC Name1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C17H13F5N4O4/c1-25-16(28)26(24-23-25)12-3-2-4-14(30-17(20,21)22)11(12)8-29-13-6-5-9(27)7-10(13)15(18)19/h2-7,15,27H,8H2,1H3
InChIKeyRHACAZATVHGMGH-UHFFFAOYSA-N
XLogP3.09
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[3-(difluoromethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244092

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 118486634) is 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(OC(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O.
What is the InChIKey of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is RHACAZATVHGMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O4/c1-25-16(28)26(24-23-25)12-3-2-4-14(30-17(20,21)22)11(12)8-29-13-6-5-9(27)7-10(13)15(18)19/h2-7,15,27H,8H2,1H3.
What are the key properties of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 432.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).