2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol

C9H16F2N4O — CID 107485438

IUPAC2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
SMILESCc1nnc(CN(CCO)CC(F)F)n1C
InChIInChI=1S/C9H16F2N4O/c1-7-12-13-9(14(7)2)6-15(3-4-16)5-8(10)11/h8,16H,3-6H2,1-2H3
InChIKeyITQCEOUOQMLKLU-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.18
Rot. Bonds6

About 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol

2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol (PubChem CID 107485438) has the molecular formula C9H16F2N4O and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
PubChem CID107485438
Molecular FormulaC9H16F2N4O
Molecular Weight234.25 g/mol
Exact Mass234.13
IUPAC Name2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
SMILESCc1nnc(CN(CCO)CC(F)F)n1C
InChIInChI=1S/C9H16F2N4O/c1-7-12-13-9(14(7)2)6-15(3-4-16)5-8(10)11/h8,16H,3-6H2,1-2H3
InChIKeyITQCEOUOQMLKLU-UHFFFAOYSA-N
XLogP0.18
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol (CID 107485438) is 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol is Cc1nnc(CN(CCO)CC(F)F)n1C.
What is the InChIKey of 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol?
The InChIKey is ITQCEOUOQMLKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4O/c1-7-12-13-9(14(7)2)6-15(3-4-16)5-8(10)11/h8,16H,3-6H2,1-2H3.
What are the key properties of 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol?
2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol has a molecular weight of 234.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]ethanol is sourced from PubChem (CID 107485438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).