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

C17H13F5N4O3 — CID 90262075

IUPAC1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C17H13F5N4O3/c1-25-16(28)26(24-23-25)13-4-2-3-12(17(20,21)22)11(13)8-29-14-6-5-9(27)7-10(14)15(18)19/h2-7,15,27H,8H2,1H3
InChIKeyVRDYGAMDIFTPPN-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.21
Rot. Bonds5

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

1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 90262075) has the molecular formula C17H13F5N4O3 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID90262075
Molecular FormulaC17H13F5N4O3
Molecular Weight416.31 g/mol
Exact Mass416.09
IUPAC Name1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O
InChIInChI=1S/C17H13F5N4O3/c1-25-16(28)26(24-23-25)13-4-2-3-12(17(20,21)22)11(13)8-29-14-6-5-9(27)7-10(14)15(18)19/h2-7,15,27H,8H2,1H3
InChIKeyVRDYGAMDIFTPPN-UHFFFAOYSA-N
XLogP3.21
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 90262075) is 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2C(F)F)c1=O.
What is the InChIKey of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is VRDYGAMDIFTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O3/c1-25-16(28)26(24-23-25)13-4-2-3-12(17(20,21)22)11(13)8-29-14-6-5-9(27)7-10(14)15(18)19/h2-7,15,27H,8H2,1H3.
What are the key properties of 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 416.31 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).