2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid

C17H18FNO2 — CID 106700029

IUPAC2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
SMILESCC(Cc1ccccc1)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO2/c1-12(9-13-5-3-2-4-6-13)19-11-14-7-8-15(17(20)21)16(18)10-14/h2-8,10,12,19H,9,11H2,1H3,(H,20,21)
InChIKeyUQMCKCLTCFGKOT-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.24
Rot. Bonds6

About 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid

2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid (PubChem CID 106700029) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
PubChem CID106700029
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
SMILESCC(Cc1ccccc1)NCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO2/c1-12(9-13-5-3-2-4-6-13)19-11-14-7-8-15(17(20)21)16(18)10-14/h2-8,10,12,19H,9,11H2,1H3,(H,20,21)
InChIKeyUQMCKCLTCFGKOT-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63647039
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718
1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 55026029
2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
CID 63010391

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid (CID 106700029) is 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid is CC(Cc1ccccc1)NCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid?
The InChIKey is UQMCKCLTCFGKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(9-13-5-3-2-4-6-13)19-11-14-7-8-15(17(20)21)16(18)10-14/h2-8,10,12,19H,9,11H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid?
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 106700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).