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

C12H13F2N5O4 — CID 130318581

IUPACmethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C12H13F2N5O4/c1-18-12(21)19(17-16-18)9-5-3-4-7(10(13)14)8(9)6-23-15-11(20)22-2/h3-5,10H,6H2,1-2H3,(H,15,20)
InChIKeyCCSUQYBJUYEPOP-UHFFFAOYSA-N
MW329.26 g/mol
LogP0.69
Rot. Bonds5

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

methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate (PubChem CID 130318581) has the molecular formula C12H13F2N5O4 and a molecular weight of 329.26 g/mol. Its IUPAC name is methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
PubChem CID130318581
Molecular FormulaC12H13F2N5O4
Molecular Weight329.26 g/mol
Exact Mass329.09
IUPAC Namemethyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C12H13F2N5O4/c1-18-12(21)19(17-16-18)9-5-3-4-7(10(13)14)8(9)6-23-15-11(20)22-2/h3-5,10H,6H2,1-2H3,(H,15,20)
InChIKeyCCSUQYBJUYEPOP-UHFFFAOYSA-N
XLogP0.69
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(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
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
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]butanamide
CID 90192896
methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
CID 90192923
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]formamide
CID 90192924
1-[3-(Difluoromethyl)-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986687
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688
1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279045

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
The IUPAC name of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate (CID 130318581) is methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate.
What is the SMILES notation for methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
The canonical SMILES for methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate is COC(=O)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]carbamate?
The InChIKey is CCSUQYBJUYEPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O4/c1-18-12(21)19(17-16-18)9-5-3-4-7(10(13)14)8(9)6-23-15-11(20)22-2/h3-5,10H,6H2,1-2H3,(H,15,20).
What are the key properties of methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate?
methyl N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate has a molecular weight of 329.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 130318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).