dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate

C22H22F6O4 — CID 166441397

IUPACdimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C22H22F6O4/c1-19(2)12-20(17(29)31-3,18(30)32-4)11-16(19)15(22(26,27)28)10-7-13-5-8-14(9-6-13)21(23,24)25/h5-6,8-9,15-16H,11-12H2,1-4H3
InChIKeyNXOWOJLVNADSMT-UHFFFAOYSA-N
MW464.40 g/mol
LogP5.00
Rot. Bonds3

About dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate

dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 166441397) has the molecular formula C22H22F6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID166441397
Molecular FormulaC22H22F6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Namedimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C22H22F6O4/c1-19(2)12-20(17(29)31-3,18(30)32-4)11-16(19)15(22(26,27)28)10-7-13-5-8-14(9-6-13)21(23,24)25/h5-6,8-9,15-16H,11-12H2,1-4H3
InChIKeyNXOWOJLVNADSMT-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.00
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-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate (CID 166441397) is dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)C(C)(C)C1.
What is the InChIKey of dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is NXOWOJLVNADSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O4/c1-19(2)12-20(17(29)31-3,18(30)32-4)11-16(19)15(22(26,27)28)10-7-13-5-8-14(9-6-13)21(23,24)25/h5-6,8-9,15-16H,11-12H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate?
dimethyl 3,3-dimethyl-4-[1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 464.40 g/mol, XLogP of 5.00, 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-[4-(trifluoromethyl)phenyl]but-3-yn-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 166441397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).