4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione

C27H31F3O2 — CID 20503066

IUPAC4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H31F3O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(31)18-26(32)27(28,29)30/h10-17,19-20H,2-9,18H2,1H3
InChIKeyRHZBRTDQINKEQL-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.91
Rot. Bonds9

About 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione

4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione (PubChem CID 20503066) has the molecular formula C27H31F3O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
PubChem CID20503066
Molecular FormulaC27H31F3O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H31F3O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(31)18-26(32)27(28,29)30/h10-17,19-20H,2-9,18H2,1H3
InChIKeyRHZBRTDQINKEQL-UHFFFAOYSA-N
XLogP7.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 3753475
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
CID 4209946

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione (CID 20503066) is 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione?
The InChIKey is RHZBRTDQINKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25(31)18-26(32)27(28,29)30/h10-17,19-20H,2-9,18H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione?
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione has a molecular weight of 444.54 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione is sourced from PubChem (CID 20503066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).