3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide

C13H17BrFNO3 — CID 86798562

IUPAC3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
SMILESCC(CO)(CO)NC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(7-17,8-18)16-12(19)5-3-9-2-4-10(14)6-11(9)15/h2,4,6,17-18H,3,5,7-8H2,1H3,(H,16,19)
InChIKeyMLNACCLNELMYAH-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.38
Rot. Bonds6

About 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide

3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide (PubChem CID 86798562) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
PubChem CID86798562
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
SMILESCC(CO)(CO)NC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3/c1-13(7-17,8-18)16-12(19)5-3-9-2-4-10(14)6-11(9)15/h2,4,6,17-18H,3,5,7-8H2,1H3,(H,16,19)
InChIKeyMLNACCLNELMYAH-UHFFFAOYSA-N
XLogP1.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-5-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798584
2-(4-bromo-2-methylphenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
CID 86798561
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
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3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide
CID 51127668
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
CID 167642800

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide (CID 86798562) is 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide is CC(CO)(CO)NC(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide?
The InChIKey is MLNACCLNELMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-13(7-17,8-18)16-12(19)5-3-9-2-4-10(14)6-11(9)15/h2,4,6,17-18H,3,5,7-8H2,1H3,(H,16,19).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide?
3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide has a molecular weight of 334.19 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide is sourced from PubChem (CID 86798562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).