3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide

C12H15BrClNO3 — CID 104630033

IUPAC3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H15BrClNO3/c1-2-12(6-16,7-17)15-11(18)8-3-9(13)5-10(14)4-8/h3-5,16-17H,2,6-7H2,1H3,(H,15,18)
InChIKeyJFLUVHDCZBNJON-UHFFFAOYSA-N
MW336.61 g/mol
LogP1.97
Rot. Bonds5

About 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide

3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide (PubChem CID 104630033) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
PubChem CID104630033
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
SMILESCCC(CO)(CO)NC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H15BrClNO3/c1-2-12(6-16,7-17)15-11(18)8-3-9(13)5-10(14)4-8/h3-5,16-17H,2,6-7H2,1H3,(H,15,18)
InChIKeyJFLUVHDCZBNJON-UHFFFAOYSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
CID 104629940
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-5-chlorobenzamide
CID 106169473
4-bromo-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 81295658
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
2,6-dichloro-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 65038933
4-amino-3,5-dichloro-N-(3-ethylpentan-3-yl)benzamide
CID 82832878
3-bromo-5-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 107941583
3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The IUPAC name of 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide (CID 104630033) is 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide is CCC(CO)(CO)NC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The InChIKey is JFLUVHDCZBNJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3/c1-2-12(6-16,7-17)15-11(18)8-3-9(13)5-10(14)4-8/h3-5,16-17H,2,6-7H2,1H3,(H,15,18).
What are the key properties of 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide has a molecular weight of 336.61 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide is sourced from PubChem (CID 104630033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).