1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione

C16H17F3O2 — CID 3753475

IUPAC1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H17F3O2/c17-16(18,19)15(21)10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyRDNMCZBUTGHVSM-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.44
Rot. Bonds4

About 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione

1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 3753475) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID3753475
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H17F3O2/c17-16(18,19)15(21)10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
InChIKeyRDNMCZBUTGHVSM-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclohexylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206467
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-(methylamino)ethanone
CID 82082215
4-cyclohexyl-N-(2,2,2-trifluoroethyl)benzamide
CID 8900200
1-(4-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146833
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 18336251

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione (CID 3753475) is 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is RDNMCZBUTGHVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c17-16(18,19)15(21)10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2.
What are the key properties of 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione?
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 3753475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).