1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole

C11H8F13N3 — CID 171588092

IUPAC1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole
SMILESCC(C)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H8F13N3/c1-4(2)27-3-5(25-26-27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H3
InChIKeyDXBOOIDUHXCQQX-UHFFFAOYSA-N
MW429.18 g/mol
LogP5.05
Rot. Bonds6

About 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole

1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole (PubChem CID 171588092) has the molecular formula C11H8F13N3 and a molecular weight of 429.18 g/mol. Its IUPAC name is 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole.

Molecular Properties

Compound Name1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole
PubChem CID171588092
Molecular FormulaC11H8F13N3
Molecular Weight429.18 g/mol
Exact Mass429.05
IUPAC Name1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole
SMILESCC(C)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H8F13N3/c1-4(2)27-3-5(25-26-27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H3
InChIKeyDXBOOIDUHXCQQX-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-propan-2-yltriazol-4-yl)butan-2-ol
CID 130560981
4-(5-methylundecan-5-yl)-1-propan-2-yltriazole
CID 126762814
4-[amino(dimethyl)-λ4-sulfanyl]-1-propan-2-yltriazole
CID 123770086
trimethyl-(1-propan-2-yltriazol-4-yl)silane
CID 140904244
tri(propan-2-yl)-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrol-1-yl]silane
CID 10098817
2-chloro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]acetamide
CID 166406372
(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
1-propan-2-yltriazole-4-sulfonic acid;hydrochloride
CID 174875536
1-propan-2-yl-4-propan-2-ylsulfanyltriazole
CID 170416491
tri(propan-2-yl)-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrol-1-yl]silane
CID 10098816
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazin-2-yl]pyrazine
CID 176747479
1-propan-2-yl-4-[2-[(1-propan-2-yltriazol-4-yl)methoxy]propan-2-yloxymethyl]triazole
CID 134361230

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole?
The IUPAC name of 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole (CID 171588092) is 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole.
What is the SMILES notation for 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole?
The canonical SMILES for 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole is CC(C)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole?
The InChIKey is DXBOOIDUHXCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F13N3/c1-4(2)27-3-5(25-26-27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H3.
What are the key properties of 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole?
1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole has a molecular weight of 429.18 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)triazole is sourced from PubChem (CID 171588092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).