3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol

C10H18F2N4O — CID 103527702

IUPAC3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCC(C)(C)n1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C10H18F2N4O/c1-9(2,3)16-5-8(14-15-16)4-13-6-10(11,12)7-17/h5,13,17H,4,6-7H2,1-3H3
InChIKeyKFVQEPOGDGLVMV-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.75
Rot. Bonds5

About 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol

3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 103527702) has the molecular formula C10H18F2N4O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID103527702
Molecular FormulaC10H18F2N4O
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCC(C)(C)n1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C10H18F2N4O/c1-9(2,3)16-5-8(14-15-16)4-13-6-10(11,12)7-17/h5,13,17H,4,6-7H2,1-3H3
InChIKeyKFVQEPOGDGLVMV-UHFFFAOYSA-N
XLogP0.75
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55073206
2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073252
N-methyl-1-[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077557
[1-[3-(2,2,2-Trifluoroethoxy)propyl]triazol-4-yl]methanamine
CID 62055315
N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62426485
N-ethyl-2,2,2-trifluoro-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine
CID 62426806
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62426987
2,2,2-trifluoro-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]ethanamine
CID 62427450
2-methyl-N-[[1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62427791
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
CID 62444658
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62444843
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62444844

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol (CID 103527702) is 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol is CC(C)(C)n1cc(CNCC(F)(F)CO)nn1.
What is the InChIKey of 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is KFVQEPOGDGLVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O/c1-9(2,3)16-5-8(14-15-16)4-13-6-10(11,12)7-17/h5,13,17H,4,6-7H2,1-3H3.
What are the key properties of 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 248.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 103527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).