N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide

C13H12FNO2 — CID 167868523

IUPACN-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1coc2c(F)cccc12
InChIInChI=1S/C13H12FNO2/c1-3-12(16)15-8(2)10-7-17-13-9(10)5-4-6-11(13)14/h3-8H,1H2,2H3,(H,15,16)/t8-/m0/s1
InChIKeyOAUAXJAWDOUOBS-QMMMGPOBSA-N
MW233.24 g/mol
LogP2.94
Rot. Bonds3

About N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide

N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide (PubChem CID 167868523) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide
PubChem CID167868523
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC NameN-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1coc2c(F)cccc12
InChIInChI=1S/C13H12FNO2/c1-3-12(16)15-8(2)10-7-17-13-9(10)5-4-6-11(13)14/h3-8H,1H2,2H3,(H,15,16)/t8-/m0/s1
InChIKeyOAUAXJAWDOUOBS-QMMMGPOBSA-N
XLogP2.94
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide (CID 167868523) is N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1coc2c(F)cccc12.
What is the InChIKey of N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide?
The InChIKey is OAUAXJAWDOUOBS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-3-12(16)15-8(2)10-7-17-13-9(10)5-4-6-11(13)14/h3-8H,1H2,2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide?
N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide has a molecular weight of 233.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 167868523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).