4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole

C9H7F10N3 — CID 87803610

IUPAC4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F10N3/c1-3(2)22-5(7(12,13)9(17,18)19)4(20-21-22)6(10,11)8(14,15)16/h3H,1-2H3
InChIKeyHDWRNNCXAPKUJW-UHFFFAOYSA-N
MW347.16 g/mol
LogP4.17
Rot. Bonds3

About 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole

4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole (PubChem CID 87803610) has the molecular formula C9H7F10N3 and a molecular weight of 347.16 g/mol. Its IUPAC name is 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
PubChem CID87803610
Molecular FormulaC9H7F10N3
Molecular Weight347.16 g/mol
Exact Mass347.05
IUPAC Name4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F10N3/c1-3(2)22-5(7(12,13)9(17,18)19)4(20-21-22)6(10,11)8(14,15)16/h3H,1-2H3
InChIKeyHDWRNNCXAPKUJW-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 87805837
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87804619
1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803967
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
CID 87804250
1-propan-2-yl-5-propyl-4-(trifluoromethyl)triazole
CID 69384944
1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
CID 87806000
4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 87804931
(5-tert-butyl-1-propan-2-yltriazol-4-yl)methanol
CID 82206812
4-chloro-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804715
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
2,2-difluoro-2-(1-propan-2-yltetrazol-5-yl)ethanamine
CID 115018366

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The IUPAC name of 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole (CID 87803610) is 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole is CC(C)n1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The InChIKey is HDWRNNCXAPKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F10N3/c1-3(2)22-5(7(12,13)9(17,18)19)4(20-21-22)6(10,11)8(14,15)16/h3H,1-2H3.
What are the key properties of 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole has a molecular weight of 347.16 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 87803610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).