4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid

C15H13BrFNO2 — CID 114907242

IUPAC4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCc1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c16-11-4-5-13(15(19)20)14(9-11)18-7-6-10-2-1-3-12(17)8-10/h1-5,8-9,18H,6-7H2,(H,19,20)
InChIKeyAPPPAUJKZPIINZ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.94
Rot. Bonds5

About 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid

4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid (PubChem CID 114907242) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
PubChem CID114907242
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCc1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c16-11-4-5-13(15(19)20)14(9-11)18-7-6-10-2-1-3-12(17)8-10/h1-5,8-9,18H,6-7H2,(H,19,20)
InChIKeyAPPPAUJKZPIINZ-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
4-bromo-N-[2-(3-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 65483223
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
CID 114907249
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
3-(3-bromophenyl)-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 127122417
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid (CID 114907242) is 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid is O=C(O)c1ccc(Br)cc1NCCc1cccc(F)c1.
What is the InChIKey of 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is APPPAUJKZPIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-11-4-5-13(15(19)20)14(9-11)18-7-6-10-2-1-3-12(17)8-10/h1-5,8-9,18H,6-7H2,(H,19,20).
What are the key properties of 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid?
4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114907242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).