cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate

C15H23F3O3 — CID 91650351

IUPACcis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](C(=O)OC(C(C)(C)C)C(F)(F)F)C1(C)C
InChIInChI=1S/C15H23F3O3/c1-8(19)9-7-10(14(9,5)6)11(20)21-12(13(2,3)4)15(16,17)18/h9-10,12H,7H2,1-6H3/t9-,10+,12?/m0/s1
InChIKeyGNBUINCYKRBNLZ-YPBKCWQDSA-N
MW308.34 g/mol
LogP3.76
Rot. Bonds3

About cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate

cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 91650351) has the molecular formula C15H23F3O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID91650351
Molecular FormulaC15H23F3O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Namecis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@H](C(=O)OC(C(C)(C)C)C(F)(F)F)C1(C)C
InChIInChI=1S/C15H23F3O3/c1-8(19)9-7-10(14(9,5)6)11(20)21-12(13(2,3)4)15(16,17)18/h9-10,12H,7H2,1-6H3/t9-,10+,12?/m0/s1
InChIKeyGNBUINCYKRBNLZ-YPBKCWQDSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate (CID 91650351) is cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate is CC(=O)[C@@H]1C[C@H](C(=O)OC(C(C)(C)C)C(F)(F)F)C1(C)C.
What is the InChIKey of cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is GNBUINCYKRBNLZ-YPBKCWQDSA-N. The full InChI is InChI=1S/C15H23F3O3/c1-8(19)9-7-10(14(9,5)6)11(20)21-12(13(2,3)4)15(16,17)18/h9-10,12H,7H2,1-6H3/t9-,10+,12?/m0/s1.
What are the key properties of cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?
cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl) (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 91650351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).