4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid

C13H16FNO2 — CID 106699722

IUPAC4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)C1CC1
InChIInChI=1S/C13H16FNO2/c1-8(10-3-4-10)15-7-9-2-5-11(13(16)17)12(14)6-9/h2,5-6,8,10,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyZDIBSVBJTKTEBX-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.41
Rot. Bonds5

About 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid

4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid (PubChem CID 106699722) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
PubChem CID106699722
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)C1CC1
InChIInChI=1S/C13H16FNO2/c1-8(10-3-4-10)15-7-9-2-5-11(13(16)17)12(14)6-9/h2,5-6,8,10,15H,3-4,7H2,1H3,(H,16,17)
InChIKeyZDIBSVBJTKTEBX-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
4-[(1-cyclopropylethylamino)methyl]-2-fluorophenol
CID 115677224
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
(1S)-1-cycloheptyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 81390721
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
(1R)-1-cycloheptyl-N-[(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 81391098
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylethanamine
CID 106816243

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid (CID 106699722) is 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid is CC(NCc1ccc(C(=O)O)c(F)c1)C1CC1.
What is the InChIKey of 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid?
The InChIKey is ZDIBSVBJTKTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8(10-3-4-10)15-7-9-2-5-11(13(16)17)12(14)6-9/h2,5-6,8,10,15H,3-4,7H2,1H3,(H,16,17).
What are the key properties of 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid?
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).