2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid

C15H13ClFNO3 — CID 63064819

IUPAC2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(F)cc1O
InChIInChI=1S/C15H13ClFNO3/c1-8(11-4-2-9(17)6-14(11)19)18-10-3-5-13(16)12(7-10)15(20)21/h2-8,18-19H,1H3,(H,20,21)
InChIKeyZNOFNNNTNCHSIV-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid

2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid (PubChem CID 63064819) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid
PubChem CID63064819
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(F)cc1O
InChIInChI=1S/C15H13ClFNO3/c1-8(11-4-2-9(17)6-14(11)19)18-10-3-5-13(16)12(7-10)15(20)21/h2-8,18-19H,1H3,(H,20,21)
InChIKeyZNOFNNNTNCHSIV-UHFFFAOYSA-N
XLogP4.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[1-(2,5-difluorophenyl)ethylamino]benzoic acid
CID 43736287
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
5-fluoro-2-[1-(4-iodoanilino)ethyl]phenol
CID 63065839
4-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzenesulfonamide
CID 63066353
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
5-fluoro-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 63065466
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-[1-(4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63066351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid (CID 63064819) is 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid is CC(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(F)cc1O.
What is the InChIKey of 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid?
The InChIKey is ZNOFNNNTNCHSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-8(11-4-2-9(17)6-14(11)19)18-10-3-5-13(16)12(7-10)15(20)21/h2-8,18-19H,1H3,(H,20,21).
What are the key properties of 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid?
2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid has a molecular weight of 309.72 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 63064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).