2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid

C15H13ClFNO2 — CID 87629551

IUPAC2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid
SMILESCc1ccc(N(Cl)c2ccccc2F)c(CC(=O)O)c1
InChIInChI=1S/C15H13ClFNO2/c1-10-6-7-13(11(8-10)9-15(19)20)18(16)14-5-3-2-4-12(14)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeySZYAPPPVQZRTMO-UHFFFAOYSA-N
MW293.72 g/mol
LogP4.05
Rot. Bonds4

About 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid

2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid (PubChem CID 87629551) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid
PubChem CID87629551
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid
SMILESCc1ccc(N(Cl)c2ccccc2F)c(CC(=O)O)c1
InChIInChI=1S/C15H13ClFNO2/c1-10-6-7-13(11(8-10)9-15(19)20)18(16)14-5-3-2-4-12(14)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeySZYAPPPVQZRTMO-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid (CID 87629551) is 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid is Cc1ccc(N(Cl)c2ccccc2F)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid?
The InChIKey is SZYAPPPVQZRTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-10-6-7-13(11(8-10)9-15(19)20)18(16)14-5-3-2-4-12(14)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid?
2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid has a molecular weight of 293.72 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-chloro-2-fluoroanilino)-5-methylphenyl]acetic acid is sourced from PubChem (CID 87629551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).