2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone

C8H10F3N3O2 — CID 62582146

IUPAC2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone
SMILESCCC(O)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-2-5(15)3-14-4-6(12-13-14)7(16)8(9,10)11/h4-5,15H,2-3H2,1H3
InChIKeySXYKNRXINQVDRP-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.79
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone (PubChem CID 62582146) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone
PubChem CID62582146
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone
SMILESCCC(O)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-2-5(15)3-14-4-6(12-13-14)7(16)8(9,10)11/h4-5,15H,2-3H2,1H3
InChIKeySXYKNRXINQVDRP-UHFFFAOYSA-N
XLogP0.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 14914702
1-(2-hydroxybutyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 66216382
1-(1-propyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 89778081
Ethyl 2-(4-acetyl-1H-1,2,3-triazol-1-YL)acetate
CID 55262849
1-[1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 72218174
2,2,2-Trifluoro-1-[1-(oxolan-2-ylmethyl)triazol-4-yl]ethanone
CID 55091866
1-[1-(3,3-Dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55091902
2,2,2-Trifluoro-1-[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]ethanone
CID 55091955
N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide
CID 55091956
1-[1-[2-(Diethylamino)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 55092057
2,2,2-Trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
CID 55092660
2,2,2-Trifluoro-1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethanone
CID 55137426

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone (CID 62582146) is 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone is CCC(O)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone?
The InChIKey is SXYKNRXINQVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-2-5(15)3-14-4-6(12-13-14)7(16)8(9,10)11/h4-5,15H,2-3H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone has a molecular weight of 237.18 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-hydroxybutyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62582146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).