1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C16H11ClF4N4O3 — CID 140803777

IUPAC1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C16H11ClF4N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(18)5-6-11(14)17/h2-7H,8H2,1H3
InChIKeyVVPRIKKXTJNIKZ-UHFFFAOYSA-N
MW418.73 g/mol
LogP3.24
Rot. Bonds5

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

1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 140803777) has the molecular formula C16H11ClF4N4O3 and a molecular weight of 418.73 g/mol. Its IUPAC name is 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID140803777
Molecular FormulaC16H11ClF4N4O3
Molecular Weight418.73 g/mol
Exact Mass418.05
IUPAC Name1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C16H11ClF4N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(18)5-6-11(14)17/h2-7H,8H2,1H3
InChIKeyVVPRIKKXTJNIKZ-UHFFFAOYSA-N
XLogP3.24
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 140723829
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one
CID 140803904
1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 162543118
1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 118244103

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 140803777) is 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(OC(F)(F)F)c2COc2cc(F)ccc2Cl)c1=O.
What is the InChIKey of 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is VVPRIKKXTJNIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N4O3/c1-24-15(26)25(23-22-24)12-3-2-4-13(28-16(19,20)21)10(12)8-27-14-7-9(18)5-6-11(14)17/h2-7H,8H2,1H3.
What are the key properties of 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 418.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).