1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone

C14H22F3N3O — CID 62580718

IUPAC1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C14H22F3N3O/c1-2-3-4-5-6-7-8-9-10-20-11-12(18-19-20)13(21)14(15,16)17/h11H,2-10H2,1H3
InChIKeyAQQIFKJDWNAFMY-UHFFFAOYSA-N
MW305.34 g/mol
LogP4.16
Rot. Bonds10

About 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone

1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 62580718) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID62580718
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C14H22F3N3O/c1-2-3-4-5-6-7-8-9-10-20-11-12(18-19-20)13(21)14(15,16)17/h11H,2-10H2,1H3
InChIKeyAQQIFKJDWNAFMY-UHFFFAOYSA-N
XLogP4.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone (CID 62580718) is 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone is CCCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is AQQIFKJDWNAFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-2-3-4-5-6-7-8-9-10-20-11-12(18-19-20)13(21)14(15,16)17/h11H,2-10H2,1H3.
What are the key properties of 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 305.34 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-decyltriazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).