2-(2,2-difluoroethyl)-4-propan-2-yltriazole

C7H11F2N3 — CID 139305408

IUPAC2-(2,2-difluoroethyl)-4-propan-2-yltriazole
SMILESCC(C)c1cnn(CC(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-5(2)6-3-10-12(11-6)4-7(8)9/h3,5,7H,4H2,1-2H3
InChIKeyZFNKUQMTSUSNDR-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.67
Rot. Bonds3

About 2-(2,2-difluoroethyl)-4-propan-2-yltriazole

2-(2,2-difluoroethyl)-4-propan-2-yltriazole (PubChem CID 139305408) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4-propan-2-yltriazole.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4-propan-2-yltriazole
PubChem CID139305408
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name2-(2,2-difluoroethyl)-4-propan-2-yltriazole
SMILESCC(C)c1cnn(CC(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-5(2)6-3-10-12(11-6)4-7(8)9/h3,5,7H,4H2,1-2H3
InChIKeyZFNKUQMTSUSNDR-UHFFFAOYSA-N
XLogP1.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-difluoroethyl)triazol-4-amine
CID 146075351
1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole
CID 166499981
1-(2,2-difluoroethyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine
CID 176613571
2-[(2S)-2-methylcyclopropyl]-4-propan-2-yltriazole
CID 174027000
2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 169167191
1-(2,2-difluoroethyl)-4-methylpyrazole;ethane
CID 169136137
4-(5-tert-butyl-3-propan-2-ylpyrazol-1-yl)-1-(2,2-difluoroethyl)piperidine
CID 157041564
2-(2-ethylbutyl)triazol-4-amine
CID 165481404
2-(3,3-difluoropropyl)triazol-4-amine
CID 84651323
1-(2,2-difluoroethyl)-N-[(2S)-3-methylbutan-2-yl]pyrazol-3-amine
CID 97338490
5-methyl-1-(2-methylpropyl)-3-propan-2-ylpyrazole
CID 178050223
1-ethyl-4-propan-2-ylimidazole
CID 10057571

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4-propan-2-yltriazole?
The IUPAC name of 2-(2,2-difluoroethyl)-4-propan-2-yltriazole (CID 139305408) is 2-(2,2-difluoroethyl)-4-propan-2-yltriazole.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4-propan-2-yltriazole?
The canonical SMILES for 2-(2,2-difluoroethyl)-4-propan-2-yltriazole is CC(C)c1cnn(CC(F)F)n1.
What is the InChIKey of 2-(2,2-difluoroethyl)-4-propan-2-yltriazole?
The InChIKey is ZFNKUQMTSUSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-5(2)6-3-10-12(11-6)4-7(8)9/h3,5,7H,4H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethyl)-4-propan-2-yltriazole?
2-(2,2-difluoroethyl)-4-propan-2-yltriazole has a molecular weight of 175.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4-propan-2-yltriazole is sourced from PubChem (CID 139305408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).