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

C14H18BrFN2O3 — CID 107539960

IUPAC2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1Br
InChIInChI=1S/C14H18BrFN2O3/c15-12-10(14(19)20)2-3-11(13(12)16)17-4-1-5-18-6-8-21-9-7-18/h2-3,17H,1,4-9H2,(H,19,20)
InChIKeyKSCYQUAHSSPTHN-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.42
Rot. Bonds6

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

2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid (PubChem CID 107539960) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
PubChem CID107539960
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1Br
InChIInChI=1S/C14H18BrFN2O3/c15-12-10(14(19)20)2-3-11(13(12)16)17-4-1-5-18-6-8-21-9-7-18/h2-3,17H,1,4-9H2,(H,19,20)
InChIKeyKSCYQUAHSSPTHN-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
3-bromo-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 106547752
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 43348214
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid (CID 107539960) is 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid is O=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The InChIKey is KSCYQUAHSSPTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c15-12-10(14(19)20)2-3-11(13(12)16)17-4-1-5-18-6-8-21-9-7-18/h2-3,17H,1,4-9H2,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid has a molecular weight of 361.21 g/mol, XLogP of 2.42, 6 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-(3-morpholin-4-ylpropylamino)benzoic acid is sourced from PubChem (CID 107539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).