(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid

C9H13F2NO2 — CID 134534023

IUPAC(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C9H13F2NO2/c1-12-5-4-7(2-3-8(13)14)9(10,11)6-12/h2-3,7H,4-6H2,1H3,(H,13,14)/b3-2+
InChIKeyZOKFWQUVDFHMPT-NSCUHMNNSA-N
MW205.20 g/mol
LogP1.21
Rot. Bonds2

About (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid

(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid (PubChem CID 134534023) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
PubChem CID134534023
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid
SMILESCN1CCC(/C=C/C(=O)O)C(F)(F)C1
InChIInChI=1S/C9H13F2NO2/c1-12-5-4-7(2-3-8(13)14)9(10,11)6-12/h2-3,7H,4-6H2,1H3,(H,13,14)/b3-2+
InChIKeyZOKFWQUVDFHMPT-NSCUHMNNSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.21
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)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid (CID 134534023) is (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid is CN1CCC(/C=C/C(=O)O)C(F)(F)C1.
What is the InChIKey of (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
The InChIKey is ZOKFWQUVDFHMPT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-12-5-4-7(2-3-8(13)14)9(10,11)6-12/h2-3,7H,4-6H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid?
(E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid has a molecular weight of 205.20 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluoro-1-methylpiperidin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 134534023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).