(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid

C10H12F5NO4 — CID 138731972

IUPAC(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)/C=C/C1CNCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11F2NO2.C2HF3O2/c9-8(10)3-6(4-11-5-8)1-2-7(12)13;3-2(4,5)1(6)7/h1-2,6,11H,3-5H2,(H,12,13);(H,6,7)/b2-1+;
InChIKeyGTZCJCBYWXEXMR-TYYBGVCCSA-N
MW305.20 g/mol
LogP1.51
Rot. Bonds2

About (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 138731972) has the molecular formula C10H12F5NO4 and a molecular weight of 305.20 g/mol. Its IUPAC name is (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID138731972
Molecular FormulaC10H12F5NO4
Molecular Weight305.20 g/mol
Exact Mass305.07
IUPAC Name(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)/C=C/C1CNCC(F)(F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11F2NO2.C2HF3O2/c9-8(10)3-6(4-11-5-8)1-2-7(12)13;3-2(4,5)1(6)7/h1-2,6,11H,3-5H2,(H,12,13);(H,6,7)/b2-1+;
InChIKeyGTZCJCBYWXEXMR-TYYBGVCCSA-N
XLogP1.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 138731972) is (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid is O=C(O)/C=C/C1CNCC(F)(F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GTZCJCBYWXEXMR-TYYBGVCCSA-N. The full InChI is InChI=1S/C8H11F2NO2.C2HF3O2/c9-8(10)3-6(4-11-5-8)1-2-7(12)13;3-2(4,5)1(6)7/h1-2,6,11H,3-5H2,(H,12,13);(H,6,7)/b2-1+;.
What are the key properties of (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 305.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,5-difluoropiperidin-3-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138731972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).