2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid

C19H13ClFNO2 — CID 169489572

IUPAC2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C19H13ClFNO2/c20-15-7-4-8-17(18(15)12-5-2-1-3-6-12)22-16-10-9-13(21)11-14(16)19(23)24/h1-11,22H,(H,23,24)
InChIKeySQBLSUWMJNVDPR-UHFFFAOYSA-N
MW341.77 g/mol
LogP5.59
Rot. Bonds4

About 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid

2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid (PubChem CID 169489572) has the molecular formula C19H13ClFNO2 and a molecular weight of 341.77 g/mol. Its IUPAC name is 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid
PubChem CID169489572
Molecular FormulaC19H13ClFNO2
Molecular Weight341.77 g/mol
Exact Mass341.06
IUPAC Name2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1Nc1cccc(Cl)c1-c1ccccc1
InChIInChI=1S/C19H13ClFNO2/c20-15-7-4-8-17(18(15)12-5-2-1-3-6-12)22-16-10-9-13(21)11-14(16)19(23)24/h1-11,22H,(H,23,24)
InChIKeySQBLSUWMJNVDPR-UHFFFAOYSA-N
XLogP5.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.77
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid?
The IUPAC name of 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid (CID 169489572) is 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1Nc1cccc(Cl)c1-c1ccccc1.
What is the InChIKey of 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid?
The InChIKey is SQBLSUWMJNVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO2/c20-15-7-4-8-17(18(15)12-5-2-1-3-6-12)22-16-10-9-13(21)11-14(16)19(23)24/h1-11,22H,(H,23,24).
What are the key properties of 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid?
2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid has a molecular weight of 341.77 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-phenylanilino)-5-fluorobenzoic acid is sourced from PubChem (CID 169489572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).