2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid

C8H12FNO2 — CID 79730090

IUPAC2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid
SMILESCN1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C8H12FNO2/c1-10-4-2-6(3-5-10)7(9)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyBFLQDALACQLHGW-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.02
Rot. Bonds1

About 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid

2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid (PubChem CID 79730090) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid
PubChem CID79730090
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid
SMILESCN1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C8H12FNO2/c1-10-4-2-6(3-5-10)7(9)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyBFLQDALACQLHGW-UHFFFAOYSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.02
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-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid?
The IUPAC name of 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid (CID 79730090) is 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid.
What is the SMILES notation for 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid?
The canonical SMILES for 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid is CN1CCC(=C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid?
The InChIKey is BFLQDALACQLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-10-4-2-6(3-5-10)7(9)8(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid?
2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid has a molecular weight of 173.19 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(1-methylpiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 79730090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).