(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide

C19H14F6N2O2 — CID 135522887

IUPAC(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide
SMILESC/C(O)=C(/C=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H14F6N2O2/c1-11(28)16(17(29)27-14-5-3-2-4-6-14)10-26-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h2-10,28H,1H3,(H,27,29)/b16-11+,26-10+
InChIKeyJZCBBIFLMYPTME-LNACCRRHSA-N
MW416.32 g/mol
LogP5.90
Rot. Bonds4

About (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide

(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide (PubChem CID 135522887) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide
PubChem CID135522887
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide
SMILESC/C(O)=C(/C=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H14F6N2O2/c1-11(28)16(17(29)27-14-5-3-2-4-6-14)10-26-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h2-10,28H,1H3,(H,27,29)/b16-11+,26-10+
InChIKeyJZCBBIFLMYPTME-LNACCRRHSA-N
XLogP5.90
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide
CID 135498427
(Z)-3-hydroxy-2-[(6-methoxy-3-pyridinyl)iminomethyl]-N-phenylbut-2-enamide
CID 137182367
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135514812
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(2-phenylpropan-2-yl)oxamide
CID 100722444
N'-[3,5-bis(trifluoromethyl)phenyl]-N-pyridin-3-yloxamide
CID 86807604
N-(4-propan-2-yloxyphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108987361
(Z)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54710314
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135492645
N'-(4-phenylbutan-2-ylideneamino)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 3105090

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide?
The IUPAC name of (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide (CID 135522887) is (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide?
The canonical SMILES for (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide is C/C(O)=C(/C=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide?
The InChIKey is JZCBBIFLMYPTME-LNACCRRHSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c1-11(28)16(17(29)27-14-5-3-2-4-6-14)10-26-15-8-12(18(20,21)22)7-13(9-15)19(23,24)25/h2-10,28H,1H3,(H,27,29)/b16-11+,26-10+.
What are the key properties of (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide?
(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide has a molecular weight of 416.32 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide is sourced from PubChem (CID 135522887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).