3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole

C9H15F2N3O — CID 103213655

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-7(2)14-6-12-13-9(14)3-4-15-5-8(10)11/h6-8H,3-5H2,1-2H3
InChIKeyCHLDWMCWWXHNGH-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.68
Rot. Bonds6

About 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole

3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 103213655) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID103213655
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O/c1-7(2)14-6-12-13-9(14)3-4-15-5-8(10)11/h6-8H,3-5H2,1-2H3
InChIKeyCHLDWMCWWXHNGH-UHFFFAOYSA-N
XLogP1.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115393820
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671
3-Ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 122678546
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
3-Ethyl-4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
CID 178051356
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55037738
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55201137
1-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazole-3-carbonitrile
CID 61341904
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole (CID 103213655) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is CHLDWMCWWXHNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c1-7(2)14-6-12-13-9(14)3-4-15-5-8(10)11/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 219.23 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103213655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).