6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one

C22H33F3O2 — CID 25059557

IUPAC6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one
SMILESCCCCCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H33F3O2/c1-2-3-4-5-6-7-8-11-18-27-20-16-14-19(15-17-20)12-9-10-13-21(26)22(23,24)25/h14-17H,2-13,18H2,1H3
InChIKeyLRMSMLKRXXVPRC-UHFFFAOYSA-N
MW386.50 g/mol
LogP7.05
Rot. Bonds15

About 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one

6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one (PubChem CID 25059557) has the molecular formula C22H33F3O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one
PubChem CID25059557
Molecular FormulaC22H33F3O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one
SMILESCCCCCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H33F3O2/c1-2-3-4-5-6-7-8-11-18-27-20-16-14-19(15-17-20)12-9-10-13-21(26)22(23,24)25/h14-17H,2-13,18H2,1H3
InChIKeyLRMSMLKRXXVPRC-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one?
The IUPAC name of 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one (CID 25059557) is 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one is CCCCCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one?
The InChIKey is LRMSMLKRXXVPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3O2/c1-2-3-4-5-6-7-8-11-18-27-20-16-14-19(15-17-20)12-9-10-13-21(26)22(23,24)25/h14-17H,2-13,18H2,1H3.
What are the key properties of 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one?
6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one has a molecular weight of 386.50 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-decoxyphenyl)-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 25059557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).