4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid

C17H22FNO2 — CID 63685182

IUPAC4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H22FNO2/c1-19(10-15-7-11-2-3-12(15)6-11)9-14-5-4-13(17(20)21)8-16(14)18/h4-5,8,11-12,15H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyBVAWWJJRPRRDSP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.39
Rot. Bonds5

About 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid (PubChem CID 63685182) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
PubChem CID63685182
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H22FNO2/c1-19(10-15-7-11-2-3-12(15)6-11)9-14-5-4-13(17(20)21)8-16(14)18/h4-5,8,11-12,15H,2-3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyBVAWWJJRPRRDSP-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
[2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 63681815
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanone
CID 63682994
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-methoxyphenol
CID 82981204
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 63682953
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-trifluoro-N-methylbenzamide
CID 63682271
3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
CID 107452887
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-fluoro-N-methylaniline
CID 115366879
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid (CID 63685182) is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid is CN(Cc1ccc(C(=O)O)cc1F)CC1CC2CCC1C2.
What is the InChIKey of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid?
The InChIKey is BVAWWJJRPRRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-19(10-15-7-11-2-3-12(15)6-11)9-14-5-4-13(17(20)21)8-16(14)18/h4-5,8,11-12,15H,2-3,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid?
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63685182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).