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

C16H20FNO2 — CID 107452887

IUPAC3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C16H20FNO2/c17-15-4-3-12(16(19)20)7-14(15)9-18-8-13-6-10-1-2-11(13)5-10/h3-4,7,10-11,13,18H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyMEWRFPFJICXAEU-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.05
Rot. Bonds5

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

3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid (PubChem CID 107452887) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
PubChem CID107452887
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C16H20FNO2/c17-15-4-3-12(16(19)20)7-14(15)9-18-8-13-6-10-1-2-11(13)5-10/h3-4,7,10-11,13,18H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyMEWRFPFJICXAEU-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62733927
4-fluoro-3-[[(2-methylcyclopentyl)methylamino]methyl]benzoic acid
CID 107453491
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid
CID 104608943
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
CID 63685182
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine
CID 78998768
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 107452977
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
CID 60825331
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 63689969
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 21174603

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid (CID 107452887) is 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNCC2CC3CCC2C3)c1.
What is the InChIKey of 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid?
The InChIKey is MEWRFPFJICXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-15-4-3-12(16(19)20)7-14(15)9-18-8-13-6-10-1-2-11(13)5-10/h3-4,7,10-11,13,18H,1-2,5-6,8-9H2,(H,19,20).
What are the key properties of 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid?
3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).