1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one

C17H14BrF3N4O2 — CID 118244110

IUPAC1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C17H14BrF3N4O2/c1-10-6-7-15(13(18)8-10)27-9-11-12(17(19,20)21)4-3-5-14(11)25-16(26)24(2)22-23-25/h3-8H,9H2,1-2H3
InChIKeyYZXLSUVICFYFBQ-UHFFFAOYSA-N
MW443.22 g/mol
LogP3.63
Rot. Bonds4

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

1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 118244110) has the molecular formula C17H14BrF3N4O2 and a molecular weight of 443.22 g/mol. Its IUPAC name is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID118244110
Molecular FormulaC17H14BrF3N4O2
Molecular Weight443.22 g/mol
Exact Mass442.03
IUPAC Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C17H14BrF3N4O2/c1-10-6-7-15(13(18)8-10)27-9-11-12(17(19,20)21)4-3-5-14(11)25-16(26)24(2)22-23-25/h3-8H,9H2,1-2H3
InChIKeyYZXLSUVICFYFBQ-UHFFFAOYSA-N
XLogP3.63
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 118244110) is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cc1ccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is YZXLSUVICFYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O2/c1-10-6-7-15(13(18)8-10)27-9-11-12(17(19,20)21)4-3-5-14(11)25-16(26)24(2)22-23-25/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 443.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).