2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol

C9H15F3N4O — CID 114130221

IUPAC2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol
SMILESCC(CC(F)(F)F)NCc1cn(CCO)nn1
InChIInChI=1S/C9H15F3N4O/c1-7(4-9(10,11)12)13-5-8-6-16(2-3-17)15-14-8/h6-7,13,17H,2-5H2,1H3
InChIKeyQWXRHHOCYOWWCW-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.70
Rot. Bonds6

About 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol

2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol (PubChem CID 114130221) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol
PubChem CID114130221
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol
SMILESCC(CC(F)(F)F)NCc1cn(CCO)nn1
InChIInChI=1S/C9H15F3N4O/c1-7(4-9(10,11)12)13-5-8-6-16(2-3-17)15-14-8/h6-7,13,17H,2-5H2,1H3
InChIKeyQWXRHHOCYOWWCW-UHFFFAOYSA-N
XLogP0.70
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol (CID 114130221) is 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol is CC(CC(F)(F)F)NCc1cn(CCO)nn1.
What is the InChIKey of 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol?
The InChIKey is QWXRHHOCYOWWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-7(4-9(10,11)12)13-5-8-6-16(2-3-17)15-14-8/h6-7,13,17H,2-5H2,1H3.
What are the key properties of 2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol?
2-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol has a molecular weight of 252.24 g/mol, XLogP of 0.70, 6 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-trifluorobutan-2-ylamino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 114130221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).