(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide

C11H9BrF3NO3 — CID 129452961

IUPAC(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)[C@H](Br)C(=O)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-19-7-5-3-2-4-6(7)16-10(18)8(12)9(17)11(13,14)15/h2-5,8H,1H3,(H,16,18)/t8-/m1/s1
InChIKeyHLZBUAGHKCIIKD-MRVPVSSYSA-N
MW340.10 g/mol
LogP2.53
Rot. Bonds4

About (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide

(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 129452961) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.10 g/mol. Its IUPAC name is (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID129452961
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.10 g/mol
Exact Mass338.97
IUPAC Name(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccccc1NC(=O)[C@H](Br)C(=O)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-19-7-5-3-2-4-6(7)16-10(18)8(12)9(17)11(13,14)15/h2-5,8H,1H3,(H,16,18)/t8-/m1/s1
InChIKeyHLZBUAGHKCIIKD-MRVPVSSYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
(2S)-2-(tert-butylamino)-N-(2-methoxyphenyl)propanamide
CID 40794639
2-hydroxy-N-(2-methoxyphenyl)-2-methylpropanamide
CID 22287395
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
(2R)-2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 925101
[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
CID 4863606
4,4,4-trifluoro-N-(2-methoxyphenyl)butanamide
CID 155941258
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533
N-(2-methoxyphenyl)-2,2,2-triphenylacetamide
CID 11188554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide (CID 129452961) is (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide is COc1ccccc1NC(=O)[C@H](Br)C(=O)C(F)(F)F.
What is the InChIKey of (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is HLZBUAGHKCIIKD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c1-19-7-5-3-2-4-6(7)16-10(18)8(12)9(17)11(13,14)15/h2-5,8H,1H3,(H,16,18)/t8-/m1/s1.
What are the key properties of (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide?
(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 340.10 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 129452961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).