(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine

C20H19F4NO4 — CID 90675026

IUPAC(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H15F4N.C4H4O4/c1-11(21)13-9-5-6-10-14(13)16(19,20)15(17,18)12-7-3-2-4-8-12;5-3(6)1-2-4(7)8/h2-11H,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKHIQPKKPMYPJP-BTJKTKAUSA-N
MW413.37 g/mol
LogP4.30
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine

(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine (PubChem CID 90675026) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
PubChem CID90675026
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H15F4N.C4H4O4/c1-11(21)13-9-5-6-10-14(13)16(19,20)15(17,18)12-7-3-2-4-8-12;5-3(6)1-2-4(7)8/h2-11H,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKHIQPKKPMYPJP-BTJKTKAUSA-N
XLogP4.30
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine (CID 90675026) is (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine is CC(N)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The InChIKey is VKHIQPKKPMYPJP-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H15F4N.C4H4O4/c1-11(21)13-9-5-6-10-14(13)16(19,20)15(17,18)12-7-3-2-4-8-12;5-3(6)1-2-4(7)8/h2-11H,21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
(Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine has a molecular weight of 413.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine is sourced from PubChem (CID 90675026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).