2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid

C13H16BrFN2O3 — CID 107539944

IUPAC2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCOCC2)c(F)c1Br
InChIInChI=1S/C13H16BrFN2O3/c14-11-9(13(18)19)1-2-10(12(11)15)16-3-4-17-5-7-20-8-6-17/h1-2,16H,3-8H2,(H,18,19)
InChIKeyIZOCXXIPRLVPQL-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.03
Rot. Bonds5

About 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid

2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid (PubChem CID 107539944) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
PubChem CID107539944
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCN2CCOCC2)c(F)c1Br
InChIInChI=1S/C13H16BrFN2O3/c14-11-9(13(18)19)1-2-10(12(11)15)16-3-4-17-5-7-20-8-6-17/h1-2,16H,3-8H2,(H,18,19)
InChIKeyIZOCXXIPRLVPQL-UHFFFAOYSA-N
XLogP2.03
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2-methyl-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 81282507
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
4-bromo-2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 107789141
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid (CID 107539944) is 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCN2CCOCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid?
The InChIKey is IZOCXXIPRLVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c14-11-9(13(18)19)1-2-10(12(11)15)16-3-4-17-5-7-20-8-6-17/h1-2,16H,3-8H2,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid?
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid has a molecular weight of 347.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 107539944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).