2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid

C15H21FN2O2 — CID 107907543

IUPAC2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCN(C)C1CCN(Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-11-9-12(16)3-4-14(11)15(19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyCTBFULLUMWBPTQ-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid

2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid (PubChem CID 107907543) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
PubChem CID107907543
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
SMILESCN(C)C1CCN(Cc2cc(F)ccc2C(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-11-9-12(16)3-4-14(11)15(19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyCTBFULLUMWBPTQ-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

2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907906
4-fluoro-2-[(4-methylazepan-1-yl)methyl]benzoic acid
CID 107907939
4-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107907966
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793182
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
2-ethyl-4-fluorobenzoic acid
CID 22101376

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid (CID 107907543) is 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid is CN(C)C1CCN(Cc2cc(F)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
The InChIKey is CTBFULLUMWBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17(2)13-5-7-18(8-6-13)10-11-9-12(16)3-4-14(11)15(19)20/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid?
2-[[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 2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107907543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).