(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one

C18H17F2NO2 — CID 59094614

IUPAC(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one
SMILESC/C(=C\NC(CO)c1ccccc1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C18H17F2NO2/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13/h2-10,16,21-22H,11H2,1H3/b12-10+
InChIKeyQVOHQRFTTHCZNC-ZRDIBKRKSA-N
MW317.34 g/mol
LogP3.37
Rot. Bonds6

About (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one

(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one (PubChem CID 59094614) has the molecular formula C18H17F2NO2 and a molecular weight of 317.34 g/mol. Its IUPAC name is (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one
PubChem CID59094614
Molecular FormulaC18H17F2NO2
Molecular Weight317.34 g/mol
Exact Mass317.12
IUPAC Name(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one
SMILESC/C(=C\NC(CO)c1ccccc1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C18H17F2NO2/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13/h2-10,16,21-22H,11H2,1H3/b12-10+
InChIKeyQVOHQRFTTHCZNC-ZRDIBKRKSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
1-[1-(2,3-difluorophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75517893
2,6-difluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184322
2,6-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944481
3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740
N-(2,6-difluorophenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]oxamide
CID 111798649
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
1-(3-fluoro-2-methylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111521359
2-(2-fluorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
CID 110001804
[(2R)-2-[(2-fluorobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937649
N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]formamide
CID 142183569

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one (CID 59094614) is (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one is C/C(=C\NC(CO)c1ccccc1)C(=O)c1cccc(F)c1F.
What is the InChIKey of (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one?
The InChIKey is QVOHQRFTTHCZNC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H17F2NO2/c1-12(18(23)14-8-5-9-15(19)17(14)20)10-21-16(11-22)13-6-3-2-4-7-13/h2-10,16,21-22H,11H2,1H3/b12-10+.
What are the key properties of (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one?
(E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one has a molecular weight of 317.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-difluorophenyl)-3-[(2-hydroxy-1-phenylethyl)amino]-2-methylprop-2-en-1-one is sourced from PubChem (CID 59094614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).