2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid

C15H13ClFNO2 — CID 11543880

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid
SMILESO=C(O)CN(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c16-13-8-12(6-7-14(13)17)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyNSLZMWQUOPSDHV-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.57
Rot. Bonds5

About 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid

2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid (PubChem CID 11543880) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid
PubChem CID11543880
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid
SMILESO=C(O)CN(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c16-13-8-12(6-7-14(13)17)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyNSLZMWQUOPSDHV-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid (CID 11543880) is 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid is O=C(O)CN(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid?
The InChIKey is NSLZMWQUOPSDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-13-8-12(6-7-14(13)17)18(10-15(19)20)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid?
2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid has a molecular weight of 293.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-chloro-4-fluoroanilino)acetic acid is sourced from PubChem (CID 11543880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).