2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate

C16H18F3NO4 — CID 15252304

IUPAC2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(CCN(C/C=C/c1ccccc1)C(=O)C(F)(F)F)OCCO
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)15(23)20(10-8-14(22)24-12-11-21)9-4-7-13-5-2-1-3-6-13/h1-7,21H,8-12H2/b7-4+
InChIKeyWJAOSIABMALUSH-QPJJXVBHSA-N
MW345.32 g/mol
LogP2.02
Rot. Bonds8

About 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate

2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 15252304) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID15252304
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(CCN(C/C=C/c1ccccc1)C(=O)C(F)(F)F)OCCO
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)15(23)20(10-8-14(22)24-12-11-21)9-4-7-13-5-2-1-3-6-13/h1-7,21H,8-12H2/b7-4+
InChIKeyWJAOSIABMALUSH-QPJJXVBHSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxyethyl)-1-(3-phenylprop-2-enyl)-3-(2,2,2-trifluoroethyl)urea
CID 171134574
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
2-[methyl-[(E)-3-phenylprop-2-enyl]amino]ethanol
CID 14988338
2-(dimethylamino)ethyl (E)-4-phenylbut-3-enoate
CID 102115295
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732417
2-hydroxyethyl (5E)-2-methyl-6-phenylhexa-2,5-dienoate
CID 175223301
methyl 3-[2-methoxyethyl-[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 78960724
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
dimethylamino (E)-5-phenylpent-4-enoate
CID 174423096

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate (CID 15252304) is 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate is O=C(CCN(C/C=C/c1ccccc1)C(=O)C(F)(F)F)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is WJAOSIABMALUSH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)15(23)20(10-8-14(22)24-12-11-21)9-4-7-13-5-2-1-3-6-13/h1-7,21H,8-12H2/b7-4+.
What are the key properties of 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate?
2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 345.32 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[[(E)-3-phenylprop-2-enyl]-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 15252304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).