ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C17H20F3NO3 — CID 10569373

IUPACethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESC=CCN(CC=C)c1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-4-11-21(12-5-2)14-9-7-13(8-10-14)16(23,17(18,19)20)15(22)24-6-3/h4-5,7-10,23H,1-2,6,11-12H2,3H3/t16-/m0/s1
InChIKeyPKYDNNDESAVVGF-INIZCTEOSA-N
MW343.35 g/mol
LogP3.18
Rot. Bonds8

About ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 10569373) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID10569373
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESC=CCN(CC=C)c1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c1-4-11-21(12-5-2)14-9-7-13(8-10-14)16(23,17(18,19)20)15(22)24-6-3/h4-5,7-10,23H,1-2,6,11-12H2,3H3/t16-/m0/s1
InChIKeyPKYDNNDESAVVGF-INIZCTEOSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7038683
diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
CID 2750043
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 10569373) is ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is C=CCN(CC=C)c1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is PKYDNNDESAVVGF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-4-11-21(12-5-2)14-9-7-13(8-10-14)16(23,17(18,19)20)15(22)24-6-3/h4-5,7-10,23H,1-2,6,11-12H2,3H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 343.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 10569373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).