2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

C14H16F3N3O4 — CID 171904878

IUPAC2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESCCCCn1n[n+](CC(=O)O)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N3O2.C2HF3O2/c1-2-3-8-14-10-6-4-5-7-11(10)15(13-14)9-12(16)17;3-2(4,5)1(6)7/h4-7H,2-3,8-9H2,1H3;(H,6,7)
InChIKeyFEWFMTCZBBRGMG-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.51
Rot. Bonds5

About 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (PubChem CID 171904878) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
PubChem CID171904878
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESCCCCn1n[n+](CC(=O)O)c2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N3O2.C2HF3O2/c1-2-3-8-14-10-6-4-5-7-11(10)15(13-14)9-12(16)17;3-2(4,5)1(6)7/h4-7H,2-3,8-9H2,1H3;(H,6,7)
InChIKeyFEWFMTCZBBRGMG-UHFFFAOYSA-N
XLogP0.51
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (CID 171904878) is 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is CCCCn1n[n+](CC(=O)O)c2ccccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The InChIKey is FEWFMTCZBBRGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C2HF3O2/c1-2-3-8-14-10-6-4-5-7-11(10)15(13-14)9-12(16)17;3-2(4,5)1(6)7/h4-7H,2-3,8-9H2,1H3;(H,6,7).
What are the key properties of 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate has a molecular weight of 347.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylbenzotriazol-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 171904878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).