dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate

C21H23F3O4 — CID 166441396

IUPACdimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(C#Cc2ccccc2)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C21H23F3O4/c1-19(2)13-20(17(25)27-3,18(26)28-4)12-16(19)15(21(22,23)24)11-10-14-8-6-5-7-9-14/h5-9,15-16H,12-13H2,1-4H3
InChIKeyTVBINFFBHHNMSU-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.99
Rot. Bonds3

About dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate

dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 166441396) has the molecular formula C21H23F3O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID166441396
Molecular FormulaC21H23F3O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Namedimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(C#Cc2ccccc2)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C21H23F3O4/c1-19(2)13-20(17(25)27-3,18(26)28-4)12-16(19)15(21(22,23)24)11-10-14-8-6-5-7-9-14/h5-9,15-16H,12-13H2,1-4H3
InChIKeyTVBINFFBHHNMSU-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate (CID 166441396) is dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C(C#Cc2ccccc2)C(F)(F)F)C(C)(C)C1.
What is the InChIKey of dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is TVBINFFBHHNMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4/c1-19(2)13-20(17(25)27-3,18(26)28-4)12-16(19)15(21(22,23)24)11-10-14-8-6-5-7-9-14/h5-9,15-16H,12-13H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate?
dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-4-(1,1,1-trifluoro-4-phenylbut-3-yn-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 166441396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).