N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

C13H13FN2O2 — CID 2526936

IUPACN-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1ccccc1F
InChIInChI=1S/C13H13FN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-7-5-6-8-10(9)14/h3-8,13H,1-2H2,(H,15,17)(H,16,18)
InChIKeyXEOGQVWSGSNAAT-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.43
Rot. Bonds5

About N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 2526936) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID2526936
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC NameN-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1ccccc1F
InChIInChI=1S/C13H13FN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-7-5-6-8-10(9)14/h3-8,13H,1-2H2,(H,15,17)(H,16,18)
InChIKeyXEOGQVWSGSNAAT-UHFFFAOYSA-N
XLogP1.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421340
N-[1-(2,6-difluorophenyl)propan-2-yl]prop-2-enamide
CID 60932780
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
N-[(1S)-1-(7-fluoro-1-benzofuran-3-yl)ethyl]prop-2-enamide
CID 167868523
2-fluoro-2-(2-fluorophenyl)acetamide
CID 115013813
3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 112516249
(E)-N-[[[(E)-but-2-enoyl]amino]-(2-chlorophenyl)methyl]but-2-enamide
CID 132579335
1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
CID 2249543
N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]prop-2-enamide
CID 166408340
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 47176500
2-[1-(2-fluorophenyl)but-3-enylamino]ethanol
CID 115755860

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (CID 2526936) is N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NC(NC(=O)C=C)c1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is XEOGQVWSGSNAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-7-5-6-8-10(9)14/h3-8,13H,1-2H2,(H,15,17)(H,16,18).
What are the key properties of N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 248.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 2526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).