2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide

C18H19BrFNO2 — CID 140613050

IUPAC2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide
SMILESCC(CO)(c1cc(Br)ccc1F)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C18H19BrFNO2/c1-18(11-22,14-10-13(19)7-8-16(14)20)15(17(21)23)9-12-5-3-2-4-6-12/h2-8,10,15,22H,9,11H2,1H3,(H2,21,23)
InChIKeyVFHUFTUBICUBCJ-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.18
Rot. Bonds6

About 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide

2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide (PubChem CID 140613050) has the molecular formula C18H19BrFNO2 and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide
PubChem CID140613050
Molecular FormulaC18H19BrFNO2
Molecular Weight380.26 g/mol
Exact Mass379.06
IUPAC Name2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide
SMILESCC(CO)(c1cc(Br)ccc1F)C(Cc1ccccc1)C(N)=O
InChIInChI=1S/C18H19BrFNO2/c1-18(11-22,14-10-13(19)7-8-16(14)20)15(17(21)23)9-12-5-3-2-4-6-12/h2-8,10,15,22H,9,11H2,1H3,(H2,21,23)
InChIKeyVFHUFTUBICUBCJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide?
The IUPAC name of 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide (CID 140613050) is 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide.
What is the SMILES notation for 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide?
The canonical SMILES for 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide is CC(CO)(c1cc(Br)ccc1F)C(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide?
The InChIKey is VFHUFTUBICUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO2/c1-18(11-22,14-10-13(19)7-8-16(14)20)15(17(21)23)9-12-5-3-2-4-6-12/h2-8,10,15,22H,9,11H2,1H3,(H2,21,23).
What are the key properties of 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide?
2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide has a molecular weight of 380.26 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(5-bromo-2-fluorophenyl)-4-hydroxy-3-methylbutanamide is sourced from PubChem (CID 140613050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).