2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

C18H14F5NO2 — CID 141188870

IUPAC2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESC=C(CN[C@H](CO)c1ccccc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F5NO2/c1-9(7-24-11(8-25)10-5-3-2-4-6-10)18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-6,11,24-25H,1,7-8H2/t11-/m1/s1
InChIKeyAGRVOLSQVSSYBZ-LLVKDONJSA-N
MW371.31 g/mol
LogP3.44
Rot. Bonds7

About 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 141188870) has the molecular formula C18H14F5NO2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID141188870
Molecular FormulaC18H14F5NO2
Molecular Weight371.31 g/mol
Exact Mass371.09
IUPAC Name2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESC=C(CN[C@H](CO)c1ccccc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H14F5NO2/c1-9(7-24-11(8-25)10-5-3-2-4-6-10)18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-6,11,24-25H,1,7-8H2/t11-/m1/s1
InChIKeyAGRVOLSQVSSYBZ-LLVKDONJSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-bromoprop-2-enylamino)-2-phenylethanol
CID 86786798
2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]prop-2-enamide
CID 167776266
tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
3-amino-2,6-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 107861743
2,6-difluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184322
2,6-difluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944481
N-(2,6-dimethylphenyl)-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 110012993
4-[(2-hydroxy-1-phenylethyl)amino]butan-1-ol
CID 63183327
2-[(benzhydrylamino)methyl]prop-2-enoic acid
CID 103237178
2-[(2-hydroxy-1-phenylethyl)amino]-N-(3-methylbutyl)acetamide
CID 63183041
N-butyl-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 63182961
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 141188870) is 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is C=C(CN[C@H](CO)c1ccccc1)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is AGRVOLSQVSSYBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14F5NO2/c1-9(7-24-11(8-25)10-5-3-2-4-6-10)18(26)12-13(19)15(21)17(23)16(22)14(12)20/h2-6,11,24-25H,1,7-8H2/t11-/m1/s1.
What are the key properties of 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 371.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]-1-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 141188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).