2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid

C15H14ClFN2O2 — CID 174793547

IUPAC2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid
SMILESNCc1cc(F)cc(Nc2ccc(Cl)c(CC(=O)O)c2)c1
InChIInChI=1S/C15H14ClFN2O2/c16-14-2-1-12(5-10(14)6-15(20)21)19-13-4-9(8-18)3-11(17)7-13/h1-5,7,19H,6,8,18H2,(H,20,21)
InChIKeyVUAJLYFCMUDBMX-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.31
Rot. Bonds5

About 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid

2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid (PubChem CID 174793547) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid
PubChem CID174793547
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid
SMILESNCc1cc(F)cc(Nc2ccc(Cl)c(CC(=O)O)c2)c1
InChIInChI=1S/C15H14ClFN2O2/c16-14-2-1-12(5-10(14)6-15(20)21)19-13-4-9(8-18)3-11(17)7-13/h1-5,7,19H,6,8,18H2,(H,20,21)
InChIKeyVUAJLYFCMUDBMX-UHFFFAOYSA-N
XLogP3.31
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid?
The IUPAC name of 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid (CID 174793547) is 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid?
The canonical SMILES for 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid is NCc1cc(F)cc(Nc2ccc(Cl)c(CC(=O)O)c2)c1.
What is the InChIKey of 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid?
The InChIKey is VUAJLYFCMUDBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c16-14-2-1-12(5-10(14)6-15(20)21)19-13-4-9(8-18)3-11(17)7-13/h1-5,7,19H,6,8,18H2,(H,20,21).
What are the key properties of 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid?
2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid has a molecular weight of 308.74 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(aminomethyl)-5-fluoroanilino]-2-chlorophenyl]acetic acid is sourced from PubChem (CID 174793547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).