2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid

C17H18FNO2 — CID 103235860

IUPAC2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
SMILESCc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C17H18FNO2/c1-11-3-8-15(9-16(11)18)19-10-13-4-6-14(7-5-13)12(2)17(20)21/h3-9,12,19H,10H2,1-2H3,(H,20,21)
InChIKeyZJAGIZYBOWFAIN-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid

2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid (PubChem CID 103235860) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
PubChem CID103235860
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
SMILESCc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C17H18FNO2/c1-11-3-8-15(9-16(11)18)19-10-13-4-6-14(7-5-13)12(2)17(20)21/h3-9,12,19H,10H2,1-2H3,(H,20,21)
InChIKeyZJAGIZYBOWFAIN-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
N-[5-[(3-fluoro-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 63645883
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid (CID 103235860) is 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid is Cc1ccc(NCc2ccc(C(C)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid?
The InChIKey is ZJAGIZYBOWFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-3-8-15(9-16(11)18)19-10-13-4-6-14(7-5-13)12(2)17(20)21/h3-9,12,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid?
2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).