3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide

C19H16F4N2O3 — CID 135498427

IUPAC3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide
SMILESCC(O)=C(/C=N/c1cccc(OC(F)(F)C(F)F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H16F4N2O3/c1-12(26)16(17(27)25-13-6-3-2-4-7-13)11-24-14-8-5-9-15(10-14)28-19(22,23)18(20)21/h2-11,18,26H,1H3,(H,25,27)/b16-12?,24-11+
InChIKeyXTSCVLQWGDNCHD-ACMVGRSFSA-N
MW396.34 g/mol
LogP5.10
Rot. Bonds7

About 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide

3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide (PubChem CID 135498427) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide.

Molecular Properties

Compound Name3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide
PubChem CID135498427
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide
SMILESCC(O)=C(/C=N/c1cccc(OC(F)(F)C(F)F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H16F4N2O3/c1-12(26)16(17(27)25-13-6-3-2-4-7-13)11-24-14-8-5-9-15(10-14)28-19(22,23)18(20)21/h2-11,18,26H,1H3,(H,25,27)/b16-12?,24-11+
InChIKeyXTSCVLQWGDNCHD-ACMVGRSFSA-N
XLogP5.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide
CID 135522887
(Z)-3-hydroxy-2-[(6-methoxy-3-pyridinyl)iminomethyl]-N-phenylbut-2-enamide
CID 137182367
cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 40535923
2-phenylimino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 12784266
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
2-phenoxy-N-phenylbut-2-enamide
CID 70600024
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyanamide
CID 90187561
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 6874644
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19542694
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171208633

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide?
The IUPAC name of 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide (CID 135498427) is 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide.
What is the SMILES notation for 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide?
The canonical SMILES for 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide is CC(O)=C(/C=N/c1cccc(OC(F)(F)C(F)F)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide?
The InChIKey is XTSCVLQWGDNCHD-ACMVGRSFSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c1-12(26)16(17(27)25-13-6-3-2-4-7-13)11-24-14-8-5-9-15(10-14)28-19(22,23)18(20)21/h2-11,18,26H,1H3,(H,25,27)/b16-12?,24-11+.
What are the key properties of 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide?
3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide has a molecular weight of 396.34 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-phenyl-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]iminomethyl]but-2-enamide is sourced from PubChem (CID 135498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).