1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one

C19H27F3O2 — CID 25059559

IUPAC1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one
SMILESCCCCCCCCc1ccc(OCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)24-15-8-10-18(23)19(20,21)22/h11-14H,2-10,15H2,1H3
InChIKeyUMRJNULJIAZHAL-UHFFFAOYSA-N
MW344.42 g/mol
LogP5.88
Rot. Bonds12

About 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one

1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one (PubChem CID 25059559) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one
PubChem CID25059559
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one
SMILESCCCCCCCCc1ccc(OCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)24-15-8-10-18(23)19(20,21)22/h11-14H,2-10,15H2,1H3
InChIKeyUMRJNULJIAZHAL-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one 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 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one (CID 25059559) is 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one is CCCCCCCCc1ccc(OCCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one?
The InChIKey is UMRJNULJIAZHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)24-15-8-10-18(23)19(20,21)22/h11-14H,2-10,15H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one?
1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one has a molecular weight of 344.42 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-(4-octylphenoxy)pentan-2-one is sourced from PubChem (CID 25059559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).