(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide

C15H21BrFNO2 — CID 71740857

IUPAC(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide
SMILESCCCCC[C@@H](O)[C@](F)(Br)C(=O)NCc1ccccc1
InChIInChI=1S/C15H21BrFNO2/c1-2-3-5-10-13(19)15(16,17)14(20)18-11-12-8-6-4-7-9-12/h4,6-9,13,19H,2-3,5,10-11H2,1H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyRERVYYLKGAIRRY-UKRRQHHQSA-N
MW346.24 g/mol
LogP3.30
Rot. Bonds8

About (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide

(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide (PubChem CID 71740857) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide.

Molecular Properties

Compound Name(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide
PubChem CID71740857
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Name(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide
SMILESCCCCC[C@@H](O)[C@](F)(Br)C(=O)NCc1ccccc1
InChIInChI=1S/C15H21BrFNO2/c1-2-3-5-10-13(19)15(16,17)14(20)18-11-12-8-6-4-7-9-12/h4,6-9,13,19H,2-3,5,10-11H2,1H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyRERVYYLKGAIRRY-UKRRQHHQSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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N-benzyl-4-bromooctanamide
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N-benzyl-2-hydroxypentanamide;ethane
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CID 3942749
1-benzyl-3-[(3R)-3-hydroxy-4,4-dimethylpentyl]urea
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CID 10691000

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide?
The IUPAC name of (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide (CID 71740857) is (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide.
What is the SMILES notation for (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide?
The canonical SMILES for (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide is CCCCC[C@@H](O)[C@](F)(Br)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide?
The InChIKey is RERVYYLKGAIRRY-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-2-3-5-10-13(19)15(16,17)14(20)18-11-12-8-6-4-7-9-12/h4,6-9,13,19H,2-3,5,10-11H2,1H3,(H,18,20)/t13-,15-/m1/s1.
What are the key properties of (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide?
(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide has a molecular weight of 346.24 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide is sourced from PubChem (CID 71740857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).