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

C9H10F5N3O — CID 87815007

IUPAC5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
SMILESO=CCCCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F5N3O/c10-8(11,9(12,13)14)7-6-15-16-17(7)4-2-1-3-5-18/h5-6H,1-4H2
InChIKeyQDURINVMWKLHGX-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.30
Rot. Bonds6

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

5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal (PubChem CID 87815007) has the molecular formula C9H10F5N3O and a molecular weight of 271.19 g/mol. Its IUPAC name is 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal.

Molecular Properties

Compound Name5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
PubChem CID87815007
Molecular FormulaC9H10F5N3O
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
SMILESO=CCCCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F5N3O/c10-8(11,9(12,13)14)7-6-15-16-17(7)4-2-1-3-5-18/h5-6H,1-4H2
InChIKeyQDURINVMWKLHGX-UHFFFAOYSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(Trifluoromethyl)triazol-1-yl]pentanal
CID 87814755
2-Ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
CID 87814774
2-Ethyl-5-[5-(trifluoromethyl)triazol-1-yl]pentanal
CID 87815918
3-[1-(2-Fluoroethyl)triazol-4-yl]propanal
CID 118200400
2-Ethyl-5-(5-ethyltriazol-1-yl)pentanal
CID 87814185
5-(5-Propan-2-yltriazol-1-yl)pentanal
CID 87814669
5-(5-Tert-butyltriazol-1-yl)pentanal
CID 87814699
5-(5-Butyltriazol-1-yl)pentanal
CID 87815003
5-(5-Propyltriazol-1-yl)pentanal
CID 87815331
5-(5-Ethyltriazol-1-yl)pentanal
CID 87815687
2-Ethyl-5-(5-propan-2-yltriazol-1-yl)pentanal
CID 87815729
3-(5-Oxopentyl)triazole-4-carbonitrile
CID 87815964

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The IUPAC name of 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal (CID 87815007) is 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal.
What is the SMILES notation for 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The canonical SMILES for 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal is O=CCCCCn1nncc1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
The InChIKey is QDURINVMWKLHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5N3O/c10-8(11,9(12,13)14)7-6-15-16-17(7)4-2-1-3-5-18/h5-6H,1-4H2.
What are the key properties of 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal?
5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal has a molecular weight of 271.19 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal is sourced from PubChem (CID 87815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).