1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

C10H9F4N5O3 — CID 162543118

IUPAC1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(F)cc(OC(F)(F)F)c2CON)c1=O
InChIInChI=1S/C10H9F4N5O3/c1-18-9(20)19(17-16-18)7-2-5(11)3-8(6(7)4-21-15)22-10(12,13)14/h2-3H,4,15H2,1H3
InChIKeyAUJIULDFLFHIQN-UHFFFAOYSA-N
MW323.21 g/mol
LogP0.39
Rot. Bonds4

About 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 162543118) has the molecular formula C10H9F4N5O3 and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID162543118
Molecular FormulaC10H9F4N5O3
Molecular Weight323.21 g/mol
Exact Mass323.06
IUPAC Name1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(F)cc(OC(F)(F)F)c2CON)c1=O
InChIInChI=1S/C10H9F4N5O3/c1-18-9(20)19(17-16-18)7-2-5(11)3-8(6(7)4-21-15)22-10(12,13)14/h2-3H,4,15H2,1H3
InChIKeyAUJIULDFLFHIQN-UHFFFAOYSA-N
XLogP0.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 50.39
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-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[5-fluoro-3-methyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723965
1-methyl-4-[2-(1,3-thiazol-2-yloxymethyl)-3-(trifluoromethoxy)phenyl]tetrazol-5-one
CID 140723829
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
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-[3-ethyl-5-fluoro-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723888
1-[2-[(4-acetyl-2,5-dimethylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 129144940
1-[3-cyclopropyl-5-fluoro-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723831
1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 58287234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 162543118) is 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(F)cc(OC(F)(F)F)c2CON)c1=O.
What is the InChIKey of 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is AUJIULDFLFHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N5O3/c1-18-9(20)19(17-16-18)7-2-5(11)3-8(6(7)4-21-15)22-10(12,13)14/h2-3H,4,15H2,1H3.
What are the key properties of 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 323.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminooxymethyl)-5-fluoro-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 162543118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).