3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid

C10H8BrFO5 — CID 79366804

IUPAC3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H8BrFO5/c11-5-1-4(8(13)7(12)10(14)15)2-6-9(5)17-3-16-6/h1-2,7-8,13H,3H2,(H,14,15)
InChIKeyLYYVNSNZVCTURM-UHFFFAOYSA-N
MW307.07 g/mol
LogP1.63
Rot. Bonds3

About 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid

3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid (PubChem CID 79366804) has the molecular formula C10H8BrFO5 and a molecular weight of 307.07 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
PubChem CID79366804
Molecular FormulaC10H8BrFO5
Molecular Weight307.07 g/mol
Exact Mass305.95
IUPAC Name3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H8BrFO5/c11-5-1-4(8(13)7(12)10(14)15)2-6-9(5)17-3-16-6/h1-2,7-8,13H,3H2,(H,14,15)
InChIKeyLYYVNSNZVCTURM-UHFFFAOYSA-N
XLogP1.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 62722937
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446
2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63701894
(7-bromo-1,3-benzodioxol-5-yl)-(5-bromo-2-fluorophenyl)methanol
CID 79742900
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid (CID 79366804) is 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid is O=C(O)C(F)C(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid?
The InChIKey is LYYVNSNZVCTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO5/c11-5-1-4(8(13)7(12)10(14)15)2-6-9(5)17-3-16-6/h1-2,7-8,13H,3H2,(H,14,15).
What are the key properties of 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid?
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid has a molecular weight of 307.07 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 79366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).