2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid

C9H13F3N4O2 — CID 126681972

IUPAC2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)2-1-3-13-4-7-5-16(15-14-7)6-8(17)18/h5,13H,1-4,6H2,(H,17,18)
InChIKeyAKXSVSFKZROFIS-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.79
Rot. Bonds7

About 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 126681972) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid
PubChem CID126681972
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)2-1-3-13-4-7-5-16(15-14-7)6-8(17)18/h5,13H,1-4,6H2,(H,17,18)
InChIKeyAKXSVSFKZROFIS-UHFFFAOYSA-N
XLogP0.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 86672071
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid hydrochloride
CID 71756266
2-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}acetic acid hydrochloride
CID 165671838
(E)-4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922911
4-[[1-(2-Fluoroethyl)triazol-4-yl]methylamino]but-2-enoic acid
CID 70922914
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid
CID 71756267
Methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71756903
[1-(2-Ethoxy-2-oxoethyl)triazol-4-yl]methylazanium;2,2,2-trifluoroacetate
CID 89801912
2-[4-(aminomethyl)triazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
CID 113314179
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292
[1-(2-Methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
CID 156693135
Ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 171924374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid (CID 126681972) is 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNCCCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is AKXSVSFKZROFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)2-1-3-13-4-7-5-16(15-14-7)6-8(17)18/h5,13H,1-4,6H2,(H,17,18).
What are the key properties of 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 266.22 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 126681972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).