2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid

C14H18F2N2O3 — CID 79834479

IUPAC2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C14H18F2N2O3/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)
InChIKeyGJLVXHUEZMEULU-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.80
Rot. Bonds6

About 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid

2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid (PubChem CID 79834479) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
PubChem CID79834479
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Name2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C14H18F2N2O3/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)
InChIKeyGJLVXHUEZMEULU-UHFFFAOYSA-N
XLogP1.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.80
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-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
2,3-difluoro-4-(morpholin-4-ylamino)benzoic acid
CID 83025782
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid (CID 79834479) is 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid is O=C(O)c1ccc(NCCCN2CCOCC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The InChIKey is GJLVXHUEZMEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/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 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid?
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid has a molecular weight of 300.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid is sourced from PubChem (CID 79834479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).