2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid

C9H6F3N3O3 — CID 45034960

IUPAC2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid
SMILESO=C(O)COn1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)5-1-2-6-7(3-5)15(14-13-6)18-4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyULBHXOKFQKCFRW-UHFFFAOYSA-N
MW261.16 g/mol
LogP0.96
Rot. Bonds3

About 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid

2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid (PubChem CID 45034960) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid
PubChem CID45034960
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Name2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid
SMILESO=C(O)COn1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)5-1-2-6-7(3-5)15(14-13-6)18-4-8(16)17/h1-3H,4H2,(H,16,17)
InChIKeyULBHXOKFQKCFRW-UHFFFAOYSA-N
XLogP0.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697159
N-(2-phenylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697368
N-(4-chloro-2-methylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697350
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 2128006
[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate
CID 139621374
6-(trifluoromethyl)benzotriazol-1-amine
CID 123807461
(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one
CID 25352307
1-propyl-6-(trifluoromethyl)benzotriazole
CID 134298697
(2S)-N-(3-methylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropanamide
CID 7697408
N-[4-[6-(trifluoromethyl)benzotriazol-1-yl]phenyl]acetamide
CID 86252735
(2R)-N-(4-cyanophenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropanamide
CID 9102658
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid?
The IUPAC name of 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid (CID 45034960) is 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid is O=C(O)COn1nnc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid?
The InChIKey is ULBHXOKFQKCFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c10-9(11,12)5-1-2-6-7(3-5)15(14-13-6)18-4-8(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid?
2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid has a molecular weight of 261.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid is sourced from PubChem (CID 45034960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).