2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal

C11H14F5N3O — CID 87814774

IUPAC2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F5N3O/c1-2-8(7-20)4-3-5-19-9(6-17-18-19)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3
InChIKeyPDWYULLALVHTTQ-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.94
Rot. Bonds7

About 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal

2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal (PubChem CID 87814774) has the molecular formula C11H14F5N3O and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal.

Molecular Properties

Compound Name2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
PubChem CID87814774
Molecular FormulaC11H14F5N3O
Molecular Weight299.24 g/mol
Exact Mass299.11
IUPAC Name2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
SMILESCCC(C=O)CCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F5N3O/c1-2-8(7-20)4-3-5-19-9(6-17-18-19)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3
InChIKeyPDWYULLALVHTTQ-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The IUPAC name of 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal (CID 87814774) is 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal.
What is the SMILES notation for 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The canonical SMILES for 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal is CCC(C=O)CCCn1nncc1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The InChIKey is PDWYULLALVHTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5N3O/c1-2-8(7-20)4-3-5-19-9(6-17-18-19)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3.
What are the key properties of 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal has a molecular weight of 299.24 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal is sourced from PubChem (CID 87814774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).