5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid

C21H16Cl2FNO2 — CID 44570989

IUPAC5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO2/c22-18-9-5-14(11-19(18)23)2-1-13-3-6-15(7-4-13)25-16-8-10-20(24)17(12-16)21(26)27/h3-12,25H,1-2H2,(H,26,27)
InChIKeyCYRCFDARCJXWEZ-UHFFFAOYSA-N
MW404.27 g/mol
LogP6.36
Rot. Bonds6

About 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid

5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid (PubChem CID 44570989) has the molecular formula C21H16Cl2FNO2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid
PubChem CID44570989
Molecular FormulaC21H16Cl2FNO2
Molecular Weight404.27 g/mol
Exact Mass403.05
IUPAC Name5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)ccc1F
InChIInChI=1S/C21H16Cl2FNO2/c22-18-9-5-14(11-19(18)23)2-1-13-3-6-15(7-4-13)25-16-8-10-20(24)17(12-16)21(26)27/h3-12,25H,1-2H2,(H,26,27)
InChIKeyCYRCFDARCJXWEZ-UHFFFAOYSA-N
XLogP6.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid (CID 44570989) is 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid is O=C(O)c1cc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)ccc1F.
What is the InChIKey of 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid?
The InChIKey is CYRCFDARCJXWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO2/c22-18-9-5-14(11-19(18)23)2-1-13-3-6-15(7-4-13)25-16-8-10-20(24)17(12-16)21(26)27/h3-12,25H,1-2H2,(H,26,27).
What are the key properties of 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid?
5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid has a molecular weight of 404.27 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-2-fluorobenzoic acid is sourced from PubChem (CID 44570989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).