2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid

C16H16FNO2 — CID 63528850

IUPAC2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H16FNO2/c1-11-2-7-15(14(10-11)16(19)20)18-9-8-12-3-5-13(17)6-4-12/h2-7,10,18H,8-9H2,1H3,(H,19,20)
InChIKeyCZCTZXLKFRQTSC-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid

2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid (PubChem CID 63528850) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
PubChem CID63528850
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCc2ccc(F)cc2)c(C(=O)O)c1
InChIInChI=1S/C16H16FNO2/c1-11-2-7-15(14(10-11)16(19)20)18-9-8-12-3-5-13(17)6-4-12/h2-7,10,18H,8-9H2,1H3,(H,19,20)
InChIKeyCZCTZXLKFRQTSC-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

5-methyl-2-(2-pyridin-4-ylethylamino)benzoic acid
CID 62515343
5-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 63673662
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
N-(4-fluorophenyl)-5-methyl-2-(propylamino)benzamide
CID 62510349
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
2-[2-(1H-indol-3-yl)ethylamino]-5-methylbenzoic acid
CID 170655465

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid (CID 63528850) is 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid is Cc1ccc(NCCc2ccc(F)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid?
The InChIKey is CZCTZXLKFRQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-2-7-15(14(10-11)16(19)20)18-9-8-12-3-5-13(17)6-4-12/h2-7,10,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid?
2-[2-(4-fluorophenyl)ethylamino]-5-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-(4-fluorophenyl)ethylamino]-5-methylbenzoic acid is sourced from PubChem (CID 63528850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).