2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid

C15H13ClFNO3 — CID 107701771

IUPAC2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(F)ccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFNO3/c16-11-1-4-13(5-2-11)18(9-15(20)21)8-10-7-12(17)3-6-14(10)19/h1-7,19H,8-9H2,(H,20,21)
InChIKeyDMJPEWOJBYTLQV-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid

2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid (PubChem CID 107701771) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid
PubChem CID107701771
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(F)ccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFNO3/c16-11-1-4-13(5-2-11)18(9-15(20)21)8-10-7-12(17)3-6-14(10)19/h1-7,19H,8-9H2,(H,20,21)
InChIKeyDMJPEWOJBYTLQV-UHFFFAOYSA-N
XLogP3.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65057701
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 79428121
2-[(N-ethylanilino)methyl]-4-fluorophenol
CID 102978616
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[4-chloro-N-[(5-methyl-2-pyridinyl)methyl]anilino]acetic acid
CID 81319844
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid (CID 107701771) is 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid is O=C(O)CN(Cc1cc(F)ccc1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid?
The InChIKey is DMJPEWOJBYTLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c16-11-1-4-13(5-2-11)18(9-15(20)21)8-10-7-12(17)3-6-14(10)19/h1-7,19H,8-9H2,(H,20,21).
What are the key properties of 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid?
2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid has a molecular weight of 309.72 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 107701771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).