3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid

C15H21FN2O2 — CID 63068446

IUPAC3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCN(C)C1CCN(Cc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-9-11(15(19)20)3-4-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyBRKMQCAHFUUPJW-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds4

About 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid

3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid (PubChem CID 63068446) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
PubChem CID63068446
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCN(C)C1CCN(Cc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-9-11(15(19)20)3-4-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyBRKMQCAHFUUPJW-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid (CID 63068446) is 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid is CN(C)C1CCN(Cc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is BRKMQCAHFUUPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-12-9-11(15(19)20)3-4-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63068446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).