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

C11H13BrFNO4 — CID 114008312

IUPAC3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFNO4/c12-8-1-7(2-9(13)3-8)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,14,18)
InChIKeySWCXWGXHRQJDQG-UHFFFAOYSA-N
MW322.13 g/mol
LogP0.03
Rot. Bonds5

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

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide (PubChem CID 114008312) has the molecular formula C11H13BrFNO4 and a molecular weight of 322.13 g/mol. Its IUPAC name is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
PubChem CID114008312
Molecular FormulaC11H13BrFNO4
Molecular Weight322.13 g/mol
Exact Mass321.00
IUPAC Name3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
SMILESO=C(NC(CO)(CO)CO)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H13BrFNO4/c12-8-1-7(2-9(13)3-8)10(18)14-11(4-15,5-16)6-17/h1-3,15-17H,4-6H2,(H,14,18)
InChIKeySWCXWGXHRQJDQG-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

1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
CID 61121402
3-bromo-5-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081283
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4,6-trifluorobenzamide
CID 107845997
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
3,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43390562
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
3-bromo-5-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55892094
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzamide
CID 107844804
3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide (CID 114008312) is 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide is O=C(NC(CO)(CO)CO)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide?
The InChIKey is SWCXWGXHRQJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4/c12-8-1-7(2-9(13)3-8)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 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide?
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-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 3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide is sourced from PubChem (CID 114008312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).