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

C10H18F2N4O — CID 103527457

IUPAC3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCC(C)(C)n1cc(CNCC(O)C(F)F)nn1
InChIInChI=1S/C10H18F2N4O/c1-10(2,3)16-6-7(14-15-16)4-13-5-8(17)9(11)12/h6,8-9,13,17H,4-5H2,1-3H3
InChIKeyUPMJCUSCDXISKJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.75
Rot. Bonds5

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

3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103527457) 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]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103527457
Molecular FormulaC10H18F2N4O
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESCC(C)(C)n1cc(CNCC(O)C(F)F)nn1
InChIInChI=1S/C10H18F2N4O/c1-10(2,3)16-6-7(14-15-16)4-13-5-8(17)9(11)12/h6,8-9,13,17H,4-5H2,1-3H3
InChIKeyUPMJCUSCDXISKJ-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

1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
3-[(1-tert-butyltriazol-4-yl)methylamino]propane-1,2-diol
CID 103399191
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 103398952
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128001
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 103399289
N-[(1-tert-butyltriazol-4-yl)methyl]-2,3-dimethoxypropan-1-amine
CID 103527647
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299
1-N-[(1-tert-butyltriazol-4-yl)methyl]-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103527182
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol (CID 103527457) is 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol is CC(C)(C)n1cc(CNCC(O)C(F)F)nn1.
What is the InChIKey of 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is UPMJCUSCDXISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O/c1-10(2,3)16-6-7(14-15-16)4-13-5-8(17)9(11)12/h6,8-9,13,17H,4-5H2,1-3H3.
What are the key properties of 3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-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]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103527457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).