methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate

C13H15F2N5O3 — CID 118459469

IUPACmethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
SMILESCOC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H15F2N5O3/c1-8(22-3)16-23-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(2)17-18-20/h4-6,12H,7H2,1-3H3
InChIKeyDHAOGQNRDGARIJ-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.40
Rot. Bonds5

About methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate

methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate (PubChem CID 118459469) has the molecular formula C13H15F2N5O3 and a molecular weight of 327.29 g/mol. Its IUPAC name is methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate.

Molecular Properties

Compound Namemethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
PubChem CID118459469
Molecular FormulaC13H15F2N5O3
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Namemethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
SMILESCOC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H15F2N5O3/c1-8(22-3)16-23-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(2)17-18-20/h4-6,12H,7H2,1-3H3
InChIKeyDHAOGQNRDGARIJ-UHFFFAOYSA-N
XLogP1.40
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89881238
1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
1-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 88405181
1-Methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 88405182
1-(2-Hydroxymethyl-3-methyl-6-fluorophenyl)-4-methyl-1,4-dihydrotetrazole-5-one
CID 89875891
1-(2-Hydroxymethyl-3-methyl-4-fluorophenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89875945
1-Methyl-4-[2-methyl-6-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 90192703
1-[2-[[1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90192754
1-[3-Butan-2-yl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methyltriazetidin-4-one
CID 90192761
N-[[2-(difluoromethyl)-6-(methylcarbamoylamino)phenyl]methoxy]acetamide
CID 90192869
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
CID 90192893
methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
CID 90192923

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The IUPAC name of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate (CID 118459469) is methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate.
What is the SMILES notation for methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The canonical SMILES for methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate is COC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
The InChIKey is DHAOGQNRDGARIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O3/c1-8(22-3)16-23-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(2)17-18-20/h4-6,12H,7H2,1-3H3.
What are the key properties of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate?
methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate has a molecular weight of 327.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate is sourced from PubChem (CID 118459469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).