2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol

C7H12F2N4O — CID 104857539

IUPAC2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol
SMILESCn1nncc1CNCC(F)(F)CO
InChIInChI=1S/C7H12F2N4O/c1-13-6(3-11-12-13)2-10-4-7(8,9)5-14/h3,10,14H,2,4-5H2,1H3
InChIKeyHSQIEUKSMIIJTP-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.47
Rot. Bonds5

About 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol

2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol (PubChem CID 104857539) has the molecular formula C7H12F2N4O and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol
PubChem CID104857539
Molecular FormulaC7H12F2N4O
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol
SMILESCn1nncc1CNCC(F)(F)CO
InChIInChI=1S/C7H12F2N4O/c1-13-6(3-11-12-13)2-10-4-7(8,9)5-14/h3,10,14H,2,4-5H2,1H3
InChIKeyHSQIEUKSMIIJTP-UHFFFAOYSA-N
XLogP-0.47
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 103527702
[1-[3-(2,2,2-Trifluoroethoxy)propyl]triazol-4-yl]methanamine
CID 62055315
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
CID 62444658
2,2,2-trifluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755739
3-[4-(Aminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 63899669
1,1,1-Trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
CID 66191792
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]ethanamine
CID 66192139
2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine
CID 66192481
1-[1-(2,2-difluoroethyl)triazol-4-yl]-N-methylmethanamine
CID 66192699
N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methanamine
CID 66192704
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-1-amine
CID 66193053
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine
CID 66193171

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol (CID 104857539) is 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol is Cn1nncc1CNCC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol?
The InChIKey is HSQIEUKSMIIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4O/c1-13-6(3-11-12-13)2-10-4-7(8,9)5-14/h3,10,14H,2,4-5H2,1H3.
What are the key properties of 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol?
2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol has a molecular weight of 206.20 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(3-methyltriazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 104857539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).