2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid

C16H16FNO2 — CID 63511362

IUPAC2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCc2cccc(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-11-5-6-14(16(19)20)15(9-11)18-8-7-12-3-2-4-13(17)10-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyZRSOUESJSAMTTA-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid

2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid (PubChem CID 63511362) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
PubChem CID63511362
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCc2cccc(F)c2)c1
InChIInChI=1S/C16H16FNO2/c1-11-5-6-14(16(19)20)15(9-11)18-8-7-12-3-2-4-13(17)10-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20)
InChIKeyZRSOUESJSAMTTA-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528850
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
6-chloro-2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid (CID 63511362) is 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NCCc2cccc(F)c2)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid?
The InChIKey is ZRSOUESJSAMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-5-6-14(16(19)20)15(9-11)18-8-7-12-3-2-4-13(17)10-12/h2-6,9-10,18H,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid?
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 63511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).