(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate

C10H10F5NO3 — CID 138731974

IUPAC(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1CNCC(F)(F)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H10F5NO3/c11-9(12)3-6(4-16-5-9)1-2-7(17)19-8(18)10(13,14)15/h1-2,6,16H,3-5H2/b2-1+
InChIKeySLNKORVAJIBWKC-OWOJBTEDSA-N
MW287.18 g/mol
LogP1.42
Rot. Bonds2

About (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate

(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate (PubChem CID 138731974) has the molecular formula C10H10F5NO3 and a molecular weight of 287.18 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate
PubChem CID138731974
Molecular FormulaC10H10F5NO3
Molecular Weight287.18 g/mol
Exact Mass287.06
IUPAC Name(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1CNCC(F)(F)C1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H10F5NO3/c11-9(12)3-6(4-16-5-9)1-2-7(17)19-8(18)10(13,14)15/h1-2,6,16H,3-5H2/b2-1+
InChIKeySLNKORVAJIBWKC-OWOJBTEDSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate (CID 138731974) is (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate is O=C(/C=C/C1CNCC(F)(F)C1)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate?
The InChIKey is SLNKORVAJIBWKC-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10F5NO3/c11-9(12)3-6(4-16-5-9)1-2-7(17)19-8(18)10(13,14)15/h1-2,6,16H,3-5H2/b2-1+.
What are the key properties of (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate?
(2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate has a molecular weight of 287.18 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoate is sourced from PubChem (CID 138731974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).