1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid

C20H22FNO2 — CID 59833645

IUPAC1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22FNO2/c21-18-9-5-4-8-17(18)14-20(19(23)24)10-12-22(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyDAFBMQJUCSQSAR-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.74
Rot. Bonds5

About 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 59833645) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID59833645
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22FNO2/c21-18-9-5-4-8-17(18)14-20(19(23)24)10-12-22(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24)
InChIKeyDAFBMQJUCSQSAR-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 59833645) is 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1(Cc2ccccc2F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is DAFBMQJUCSQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-18-9-5-4-8-17(18)14-20(19(23)24)10-12-22(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,24).
What are the key properties of 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).