N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide

C11H11BrFNO2 — CID 166414364

IUPACN-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H](O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO2/c1-2-11(16)14-6-10(15)7-3-4-9(13)8(12)5-7/h2-5,10,15H,1,6H2,(H,14,16)/t10-/m0/s1
InChIKeyBVUPXJKSJLMBFE-JTQLQIEISA-N
MW288.12 g/mol
LogP1.92
Rot. Bonds4

About N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide

N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide (PubChem CID 166414364) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide
PubChem CID166414364
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC NameN-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H](O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO2/c1-2-11(16)14-6-10(15)7-3-4-9(13)8(12)5-7/h2-5,10,15H,1,6H2,(H,14,16)/t10-/m0/s1
InChIKeyBVUPXJKSJLMBFE-JTQLQIEISA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide
CID 166408346
1-(3-bromo-4-fluorophenyl)-2-(ethylamino)ethanol
CID 62774882
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
1-N-[(2S)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 166365818
N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 86628462
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]acetamide
CID 82113315
1-(3-bromo-4-fluorophenyl)-2-cyclobutylethanol
CID 82809898
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
1-(3-bromo-4-fluorophenyl)pent-4-enylhydrazine
CID 105264095
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
CID 79747122

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide?
The IUPAC name of N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide (CID 166414364) is N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide.
What is the SMILES notation for N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide?
The canonical SMILES for N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide is C=CC(=O)NC[C@H](O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide?
The InChIKey is BVUPXJKSJLMBFE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-2-11(16)14-6-10(15)7-3-4-9(13)8(12)5-7/h2-5,10,15H,1,6H2,(H,14,16)/t10-/m0/s1.
What are the key properties of N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide?
N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide has a molecular weight of 288.12 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide is sourced from PubChem (CID 166414364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).