2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid

C9H14FNO2 — CID 79730011

IUPAC2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid
SMILESCCN1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO2/c1-2-11-5-3-7(4-6-11)8(10)9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyBBCVGVOVIBVGSL-UHFFFAOYSA-N
MW187.21 g/mol
LogP1.41
Rot. Bonds2

About 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid

2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid (PubChem CID 79730011) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid
PubChem CID79730011
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid
SMILESCCN1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C9H14FNO2/c1-2-11-5-3-7(4-6-11)8(10)9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyBBCVGVOVIBVGSL-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.41
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 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid (CID 79730011) is 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid is CCN1CCC(=C(F)C(=O)O)CC1.
What is the InChIKey of 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid?
The InChIKey is BBCVGVOVIBVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-2-11-5-3-7(4-6-11)8(10)9(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid?
2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid has a molecular weight of 187.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-4-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79730011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).