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

C16H12F4N4O3 — CID 90262081

IUPAC1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2F)c1=O
InChIInChI=1S/C16H12F4N4O3/c1-23-15(26)24(22-21-23)13-4-2-3-11(16(18,19)20)10(13)8-27-14-6-5-9(25)7-12(14)17/h2-7,25H,8H2,1H3
InChIKeyFYMSJDUIACTKAE-UHFFFAOYSA-N
MW384.29 g/mol
LogP2.41
Rot. Bonds4

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

1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 90262081) has the molecular formula C16H12F4N4O3 and a molecular weight of 384.29 g/mol. Its IUPAC name is 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID90262081
Molecular FormulaC16H12F4N4O3
Molecular Weight384.29 g/mol
Exact Mass384.08
IUPAC Name1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2F)c1=O
InChIInChI=1S/C16H12F4N4O3/c1-23-15(26)24(22-21-23)13-4-2-3-11(16(18,19)20)10(13)8-27-14-6-5-9(25)7-12(14)17/h2-7,25H,8H2,1H3
InChIKeyFYMSJDUIACTKAE-UHFFFAOYSA-N
XLogP2.41
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 90262081) is 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C(F)(F)F)c2COc2ccc(O)cc2F)c1=O.
What is the InChIKey of 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is FYMSJDUIACTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O3/c1-23-15(26)24(22-21-23)13-4-2-3-11(16(18,19)20)10(13)8-27-14-6-5-9(25)7-12(14)17/h2-7,25H,8H2,1H3.
What are the key properties of 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 384.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluoro-4-hydroxyphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).