1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid

C24H23F6NO5 — CID 163325219

IUPAC1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
SMILESC=CC(N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19F6NO.C4H4O4/c1-3-18(27,15-7-5-4-6-8-15)12-28-13(2)14-9-16(19(21,22)23)11-17(10-14)20(24,25)26;5-3(6)1-2-4(7)8/h3-11,13H,1,12,27H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,18?;/m1./s1
InChIKeyOWHDANIMBINPCO-IQEKAGBNSA-N
MW519.44 g/mol
LogP5.55
Rot. Bonds8

About 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid (PubChem CID 163325219) has the molecular formula C24H23F6NO5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
PubChem CID163325219
Molecular FormulaC24H23F6NO5
Molecular Weight519.44 g/mol
Exact Mass519.15
IUPAC Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
SMILESC=CC(N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19F6NO.C4H4O4/c1-3-18(27,15-7-5-4-6-8-15)12-28-13(2)14-9-16(19(21,22)23)11-17(10-14)20(24,25)26;5-3(6)1-2-4(7)8/h3-11,13H,1,12,27H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,18?;/m1./s1
InChIKeyOWHDANIMBINPCO-IQEKAGBNSA-N
XLogP5.55
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid (CID 163325219) is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid is C=CC(N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid?
The InChIKey is OWHDANIMBINPCO-IQEKAGBNSA-N. The full InChI is InChI=1S/C20H19F6NO.C4H4O4/c1-3-18(27,15-7-5-4-6-8-15)12-28-13(2)14-9-16(19(21,22)23)11-17(10-14)20(24,25)26;5-3(6)1-2-4(7)8/h3-11,13H,1,12,27H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,18?;/m1./s1.
What are the key properties of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid?
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid has a molecular weight of 519.44 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 163325219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).