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

C17H15BrF2N4O2 — CID 118244098

IUPAC1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C17H15BrF2N4O2/c1-10-6-7-15(13(18)8-10)26-9-12-11(16(19)20)4-3-5-14(12)24-17(25)23(2)21-22-24/h3-8,16H,9H2,1-2H3
InChIKeyMNAVZDNUMWHCOP-UHFFFAOYSA-N
MW425.23 g/mol
LogP3.55
Rot. Bonds5

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

1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 118244098) has the molecular formula C17H15BrF2N4O2 and a molecular weight of 425.23 g/mol. Its IUPAC name is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID118244098
Molecular FormulaC17H15BrF2N4O2
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC Name1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C17H15BrF2N4O2/c1-10-6-7-15(13(18)8-10)26-9-12-11(16(19)20)4-3-5-14(12)24-17(25)23(2)21-22-24/h3-8,16H,9H2,1-2H3
InChIKeyMNAVZDNUMWHCOP-UHFFFAOYSA-N
XLogP3.55
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.55
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-(difluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 118244098) is 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one is Cc1ccc(OCc2c(C(F)F)cccc2-n2nnn(C)c2=O)c(Br)c1.
What is the InChIKey of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is MNAVZDNUMWHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4O2/c1-10-6-7-15(13(18)8-10)26-9-12-11(16(19)20)4-3-5-14(12)24-17(25)23(2)21-22-24/h3-8,16H,9H2,1-2H3.
What are the key properties of 1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(difluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 425.23 g/mol, XLogP of 3.55, 5 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-(difluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118244098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).