2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid

C15H13F2NO2 — CID 43322120

IUPAC2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C15H13F2NO2/c1-9(14-11(16)6-4-7-12(14)17)18-13-8-3-2-5-10(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyKZHVBNFHAYBZCG-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.84
Rot. Bonds4

About 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid

2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid (PubChem CID 43322120) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
PubChem CID43322120
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C15H13F2NO2/c1-9(14-11(16)6-4-7-12(14)17)18-13-8-3-2-5-10(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyKZHVBNFHAYBZCG-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
N-[1-(2,6-difluorophenyl)ethyl]-2-ethylaniline
CID 43094216
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid (CID 43322120) is 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid?
The InChIKey is KZHVBNFHAYBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9(14-11(16)6-4-7-12(14)17)18-13-8-3-2-5-10(13)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid?
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43322120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).