3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid

C16H17FN2O2 — CID 63069441

IUPAC3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1ccccn1)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-19(9-7-14-4-2-3-8-18-14)11-13-6-5-12(16(20)21)10-15(13)17/h2-6,8,10H,7,9,11H2,1H3,(H,20,21)
InChIKeyZVRAVOMQLZRJSS-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.59
Rot. Bonds6

About 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid

3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 63069441) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
PubChem CID63069441
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1ccccn1)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN2O2/c1-19(9-7-14-4-2-3-8-18-14)11-13-6-5-12(16(20)21)10-15(13)17/h2-6,8,10H,7,9,11H2,1H3,(H,20,21)
InChIKeyZVRAVOMQLZRJSS-UHFFFAOYSA-N
XLogP2.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324
3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 82800570
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid (CID 63069441) is 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid is CN(CCc1ccccn1)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is ZVRAVOMQLZRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-19(9-7-14-4-2-3-8-18-14)11-13-6-5-12(16(20)21)10-15(13)17/h2-6,8,10H,7,9,11H2,1H3,(H,20,21).
What are the key properties of 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid?
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 63069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).