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

C7H12F2N4O — CID 104857357

IUPAC2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol
SMILESCn1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C7H12F2N4O/c1-13-3-6(11-12-13)2-10-4-7(8,9)5-14/h3,10,14H,2,4-5H2,1H3
InChIKeyFABYPMVTBGYNTH-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.47
Rot. Bonds5

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

2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol (PubChem CID 104857357) has the molecular formula C7H12F2N4O and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol
PubChem CID104857357
Molecular FormulaC7H12F2N4O
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol
SMILESCn1cc(CNCC(F)(F)CO)nn1
InChIInChI=1S/C7H12F2N4O/c1-13-3-6(11-12-13)2-10-4-7(8,9)5-14/h3,10,14H,2,4-5H2,1H3
InChIKeyFABYPMVTBGYNTH-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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol (CID 104857357) is 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol is Cn1cc(CNCC(F)(F)CO)nn1.
What is the InChIKey of 2,2-difluoro-3-[(1-methyltriazol-4-yl)methylamino]propan-1-ol?
The InChIKey is FABYPMVTBGYNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4O/c1-13-3-6(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-[(1-methyltriazol-4-yl)methylamino]propan-1-ol?
2,2-difluoro-3-[(1-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-[(1-methyltriazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 104857357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).