4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one

C20H29F3O2 — CID 25059818

IUPAC4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O2/c1-2-3-4-5-6-7-8-9-16-25-18-13-10-17(11-14-18)12-15-19(24)20(21,22)23/h10-11,13-14H,2-9,12,15-16H2,1H3
InChIKeyDJDSHOVBFZKIEK-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.27
Rot. Bonds13

About 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one

4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one (PubChem CID 25059818) has the molecular formula C20H29F3O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one
PubChem CID25059818
Molecular FormulaC20H29F3O2
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O2/c1-2-3-4-5-6-7-8-9-16-25-18-13-10-17(11-14-18)12-15-19(24)20(21,22)23/h10-11,13-14H,2-9,12,15-16H2,1H3
InChIKeyDJDSHOVBFZKIEK-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.27
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 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one (CID 25059818) is 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one is CCCCCCCCCCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one?
The InChIKey is DJDSHOVBFZKIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O2/c1-2-3-4-5-6-7-8-9-16-25-18-13-10-17(11-14-18)12-15-19(24)20(21,22)23/h10-11,13-14H,2-9,12,15-16H2,1H3.
What are the key properties of 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one?
4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one has a molecular weight of 358.44 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decoxyphenyl)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 25059818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).