2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

C12H15F2NO3S — CID 106307607

IUPAC2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(F)c1F
InChIInChI=1S/C12H15F2NO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18)
InChIKeyLXXRLUKMRPHYPF-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.19
Rot. Bonds8

About 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (PubChem CID 106307607) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
PubChem CID106307607
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(F)c1F
InChIInChI=1S/C12H15F2NO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18)
InChIKeyLXXRLUKMRPHYPF-UHFFFAOYSA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
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-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (CID 106307607) is 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCSCCCO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The InChIKey is LXXRLUKMRPHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-10-8(12(17)18)2-3-9(11(10)14)15-4-7-19-6-1-5-16/h2-3,15-16H,1,4-7H2,(H,17,18).
What are the key properties of 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is sourced from PubChem (CID 106307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).