N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide

C11H11BrFNO — CID 166408346

IUPACN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-3-11(15)14-7(2)8-4-5-10(13)9(12)6-8/h3-7H,1H2,2H3,(H,14,15)/t7-/m0/s1
InChIKeyOGDUOASKVBCRNB-ZETCQYMHSA-N
MW272.12 g/mol
LogP2.95
Rot. Bonds3

About N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide

N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 166408346) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID166408346
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC NameN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-3-11(15)14-7(2)8-4-5-10(13)9(12)6-8/h3-7H,1H2,2H3,(H,14,15)/t7-/m0/s1
InChIKeyOGDUOASKVBCRNB-ZETCQYMHSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3,5-difluorophenyl)ethyl]prop-2-enamide
CID 167781770
N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414364
N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]prop-2-enamide
CID 166408340
N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 101382734
N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 129365471
2-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 54950521
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
CID 65315700
4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43791702
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide (CID 166408346) is N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is OGDUOASKVBCRNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-3-11(15)14-7(2)8-4-5-10(13)9(12)6-8/h3-7H,1H2,2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide?
N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 272.12 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 166408346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).