butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate

C12H18F3NO3 — CID 601868

IUPACbutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
SMILESCCC(C)OC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-4-6-16(7-5-9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyXIQIXOVJDKWYTK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.13
Rot. Bonds3

About butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate

butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate (PubChem CID 601868) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
PubChem CID601868
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namebutan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
SMILESCCC(C)OC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-4-6-16(7-5-9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyXIQIXOVJDKWYTK-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The IUPAC name of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate (CID 601868) is butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate.
What is the SMILES notation for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The canonical SMILES for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate is CCC(C)OC(=O)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The InChIKey is XIQIXOVJDKWYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-8(2)19-10(17)9-4-6-16(7-5-9)11(18)12(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 601868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).