5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide

C11H13BrFNO4 — CID 107844804

IUPAC5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4/c12-7-1-2-9(13)8(3-7)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,14,18)
InChIKeyASCXVXARCSYVIF-UHFFFAOYSA-N
MW322.13 g/mol
LogP0.03
Rot. Bonds5

About 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide

5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide (PubChem CID 107844804) has the molecular formula C11H13BrFNO4 and a molecular weight of 322.13 g/mol. Its IUPAC name is 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
PubChem CID107844804
Molecular FormulaC11H13BrFNO4
Molecular Weight322.13 g/mol
Exact Mass321.00
IUPAC Name5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4/c12-7-1-2-9(13)8(3-7)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,14,18)
InChIKeyASCXVXARCSYVIF-UHFFFAOYSA-N
XLogP0.03
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
5-bromo-2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107846792
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
5-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-2-iodobenzamide
CID 62522095
N-(2-amino-2-oxoethyl)-5-bromo-2-fluorobenzamide
CID 9296512
2-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107843370
5-bromo-N-(2,3-dihydroxypropyl)-2-fluorobenzamide
CID 66175364
5-bromo-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 62522163
5-bromo-2-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772446
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4,6-trifluorobenzamide
CID 107845997
5-bromo-2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103919695
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide?
The IUPAC name of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide (CID 107844804) is 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide is O=C(NC(CO)(CO)CO)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide?
The InChIKey is ASCXVXARCSYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4/c12-7-1-2-9(13)8(3-7)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,14,18).
What are the key properties of 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide?
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide has a molecular weight of 322.13 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 107844804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).