4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid

C21H23ClFNO4 — CID 163326693

IUPAC4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
SMILESFc1cccc(Cl)c1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClFN.C2H2O4/c20-18-7-4-8-19(21)17(18)14-22-11-9-16(10-12-22)13-15-5-2-1-3-6-15;3-1(4)2(5)6/h1-8,16H,9-14H2;(H,3,4)(H,5,6)
InChIKeyXTIWEKBWBLXOPG-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.09
Rot. Bonds4

About 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid

4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid (PubChem CID 163326693) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
PubChem CID163326693
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
SMILESFc1cccc(Cl)c1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClFN.C2H2O4/c20-18-7-4-8-19(21)17(18)14-22-11-9-16(10-12-22)13-15-5-2-1-3-6-15;3-1(4)2(5)6/h1-8,16H,9-14H2;(H,3,4)(H,5,6)
InChIKeyXTIWEKBWBLXOPG-UHFFFAOYSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)piperidine-4-carboxamide
CID 100752301
(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037934
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
N-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methylcyclobutanecarboxamide
CID 171336100
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid (CID 163326693) is 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid is Fc1cccc(Cl)c1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid?
The InChIKey is XTIWEKBWBLXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN.C2H2O4/c20-18-7-4-8-19(21)17(18)14-22-11-9-16(10-12-22)13-15-5-2-1-3-6-15;3-1(4)2(5)6/h1-8,16H,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid?
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid has a molecular weight of 407.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid is sourced from PubChem (CID 163326693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).