2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid

C17H14F3N3O3 — CID 15589119

IUPAC2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O
InChIInChI=1S/C17H14F3N3O3/c1-2-15(16(24)25)26-12-6-4-11(5-7-12)23-14-8-3-10(17(18,19)20)9-13(14)21-22-23/h3-9,15H,2H2,1H3,(H,24,25)
InChIKeyQULMDNHEBAKELH-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid

2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid (PubChem CID 15589119) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid
PubChem CID15589119
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O
InChIInChI=1S/C17H14F3N3O3/c1-2-15(16(24)25)26-12-6-4-11(5-7-12)23-14-8-3-10(17(18,19)20)9-13(14)21-22-23/h3-9,15H,2H2,1H3,(H,24,25)
InChIKeyQULMDNHEBAKELH-UHFFFAOYSA-N
XLogP3.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid (CID 15589119) is 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid is CCC(Oc1ccc(-n2nnc3cc(C(F)(F)F)ccc32)cc1)C(=O)O.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid?
The InChIKey is QULMDNHEBAKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-2-15(16(24)25)26-12-6-4-11(5-7-12)23-14-8-3-10(17(18,19)20)9-13(14)21-22-23/h3-9,15H,2H2,1H3,(H,24,25).
What are the key properties of 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid?
2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid has a molecular weight of 365.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]phenoxy]butanoic acid is sourced from PubChem (CID 15589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).