2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione

C30H46F4O4 — CID 123211083

IUPAC2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione
SMILESCC1C(=O)CC(=O)C1C.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC1CC(C)(O)CC1(F)CC
InChIInChI=1S/C13H17F3O.C10H19FO.C7H10O2/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-8-6-9(3,12)7-10(8,11)5-2;1-4-5(2)7(9)3-6(4)8/h5-9,17H,4H2,1-3H3;8,12H,4-7H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyAPBHENCMBCVPKR-UHFFFAOYSA-N
MW546.69 g/mol
LogP7.45
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione

2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione (PubChem CID 123211083) has the molecular formula C30H46F4O4 and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione
PubChem CID123211083
Molecular FormulaC30H46F4O4
Molecular Weight546.69 g/mol
Exact Mass546.33
IUPAC Name2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione
SMILESCC1C(=O)CC(=O)C1C.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC1CC(C)(O)CC1(F)CC
InChIInChI=1S/C13H17F3O.C10H19FO.C7H10O2/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-8-6-9(3,12)7-10(8,11)5-2;1-4-5(2)7(9)3-6(4)8/h5-9,17H,4H2,1-3H3;8,12H,4-7H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyAPBHENCMBCVPKR-UHFFFAOYSA-N
XLogP7.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione (CID 123211083) is 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione is CC1C(=O)CC(=O)C1C.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC1CC(C)(O)CC1(F)CC.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione?
The InChIKey is APBHENCMBCVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O.C10H19FO.C7H10O2/c1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-8-6-9(3,12)7-10(8,11)5-2;1-4-5(2)7(9)3-6(4)8/h5-9,17H,4H2,1-3H3;8,12H,4-7H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione?
2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione has a molecular weight of 546.69 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;4,5-dimethylcyclopentane-1,3-dione is sourced from PubChem (CID 123211083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).