2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid

C26H25F2NO4 — CID 67635602

IUPAC2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1C1CCN(Cc2ccccc2)CC1.O=C(O)c1ccccc1F
InChIInChI=1S/C19H20FNO2.C7H5FO2/c20-17-8-4-7-16(19(22)23)18(17)15-9-11-21(12-10-15)13-14-5-2-1-3-6-14;8-6-4-2-1-3-5(6)7(9)10/h1-8,15H,9-13H2,(H,22,23);1-4H,(H,9,10)
InChIKeyQVKISHVEHPKMNT-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.43
Rot. Bonds5

About 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid

2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid (PubChem CID 67635602) has the molecular formula C26H25F2NO4 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
PubChem CID67635602
Molecular FormulaC26H25F2NO4
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1C1CCN(Cc2ccccc2)CC1.O=C(O)c1ccccc1F
InChIInChI=1S/C19H20FNO2.C7H5FO2/c20-17-8-4-7-16(19(22)23)18(17)15-9-11-21(12-10-15)13-14-5-2-1-3-6-14;8-6-4-2-1-3-5(6)7(9)10/h1-8,15H,9-13H2,(H,22,23);1-4H,(H,9,10)
InChIKeyQVKISHVEHPKMNT-UHFFFAOYSA-N
XLogP5.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 166307804
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
bis(2-cyclopropyl-3-fluorophenyl)methanone
CID 73011767
2-(azetidin-2-yl)-3-fluorobenzoic acid
CID 55297953
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
2-fluoro-N-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 46048024
2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid (CID 67635602) is 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid is O=C(O)c1cccc(F)c1C1CCN(Cc2ccccc2)CC1.O=C(O)c1ccccc1F.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid?
The InChIKey is QVKISHVEHPKMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2.C7H5FO2/c20-17-8-4-7-16(19(22)23)18(17)15-9-11-21(12-10-15)13-14-5-2-1-3-6-14;8-6-4-2-1-3-5(6)7(9)10/h1-8,15H,9-13H2,(H,22,23);1-4H,(H,9,10).
What are the key properties of 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid?
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid has a molecular weight of 453.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid is sourced from PubChem (CID 67635602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).