3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid

C10H11BrFNO4 — CID 168593535

IUPAC3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1c(NCC(O)CO)ccc(Br)c1F
InChIInChI=1S/C10H11BrFNO4/c11-6-1-2-7(13-3-5(15)4-14)8(9(6)12)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17)
InChIKeyQZVFEOCREWUNHB-UHFFFAOYSA-N
MW308.10 g/mol
LogP1.05
Rot. Bonds5

About 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid

3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid (PubChem CID 168593535) has the molecular formula C10H11BrFNO4 and a molecular weight of 308.10 g/mol. Its IUPAC name is 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
PubChem CID168593535
Molecular FormulaC10H11BrFNO4
Molecular Weight308.10 g/mol
Exact Mass306.99
IUPAC Name3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
SMILESO=C(O)c1c(NCC(O)CO)ccc(Br)c1F
InChIInChI=1S/C10H11BrFNO4/c11-6-1-2-7(13-3-5(15)4-14)8(9(6)12)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17)
InChIKeyQZVFEOCREWUNHB-UHFFFAOYSA-N
XLogP1.05
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dihydroxypropylamino)-2,3-difluorophenyl]acetic acid
CID 168595696
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The IUPAC name of 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid (CID 168593535) is 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The canonical SMILES for 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid is O=C(O)c1c(NCC(O)CO)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
The InChIKey is QZVFEOCREWUNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4/c11-6-1-2-7(13-3-5(15)4-14)8(9(6)12)10(16)17/h1-2,5,13-15H,3-4H2,(H,16,17).
What are the key properties of 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid?
3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid has a molecular weight of 308.10 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 168593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).