4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid

C15H16FNO2 — CID 87216733

IUPAC4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
SMILESC#CCC1(c2ccccc2F)CCN(C(=O)O)CC1
InChIInChI=1S/C15H16FNO2/c1-2-7-15(12-5-3-4-6-13(12)16)8-10-17(11-9-15)14(18)19/h1,3-6H,7-11H2,(H,18,19)
InChIKeyJYBRRDPXLQCWMY-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.86
Rot. Bonds2

About 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid

4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid (PubChem CID 87216733) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
PubChem CID87216733
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
SMILESC#CCC1(c2ccccc2F)CCN(C(=O)O)CC1
InChIInChI=1S/C15H16FNO2/c1-2-7-15(12-5-3-4-6-13(12)16)8-10-17(11-9-15)14(18)19/h1,3-6H,7-11H2,(H,18,19)
InChIKeyJYBRRDPXLQCWMY-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid (CID 87216733) is 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid is C#CCC1(c2ccccc2F)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
The InChIKey is JYBRRDPXLQCWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-2-7-15(12-5-3-4-6-13(12)16)8-10-17(11-9-15)14(18)19/h1,3-6H,7-11H2,(H,18,19).
What are the key properties of 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid?
4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87216733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).