1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

C13H15F2N5O2 — CID 118459479

IUPAC1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H15F2N5O2/c1-8(2)16-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(3)17-18-20/h4-6,12H,7H2,1-3H3
InChIKeyFTDHDJJXEWHVDW-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.82
Rot. Bonds5

About 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118459479) has the molecular formula C13H15F2N5O2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118459479
Molecular FormulaC13H15F2N5O2
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C13H15F2N5O2/c1-8(2)16-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(3)17-18-20/h4-6,12H,7H2,1-3H3
InChIKeyFTDHDJJXEWHVDW-UHFFFAOYSA-N
XLogP1.82
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-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
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]formamide
CID 90192924

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 118459479) is 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is CC(C)=NOCc1c(C(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is FTDHDJJXEWHVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O2/c1-8(2)16-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)19(3)17-18-20/h4-6,12H,7H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 311.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).