(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid

C9H11F2NO3 — CID 116991137

IUPAC(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H11F2NO3/c10-9(11)3-5-12(6-4-9)7(13)1-2-8(14)15/h1-2H,3-6H2,(H,14,15)/b2-1+
InChIKeyMXDMEAQTLHLWQR-OWOJBTEDSA-N
MW219.19 g/mol
LogP0.88
Rot. Bonds2

About (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 116991137) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID116991137
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H11F2NO3/c10-9(11)3-5-12(6-4-9)7(13)1-2-8(14)15/h1-2H,3-6H2,(H,14,15)/b2-1+
InChIKeyMXDMEAQTLHLWQR-OWOJBTEDSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid (CID 116991137) is (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is MXDMEAQTLHLWQR-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H11F2NO3/c10-9(11)3-5-12(6-4-9)7(13)1-2-8(14)15/h1-2H,3-6H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 219.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 116991137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).