[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate

C18H24F3NO2 — CID 172921349

IUPAC[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)O/N=C(/c1ccccc1)C(F)(F)F)C(C)C
InChIInChI=1S/C18H24F3NO2/c1-12(2)11-17(5,13(3)4)16(23)24-22-15(18(19,20)21)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3/b22-15-
InChIKeyHHCIWAJZEVACQK-JCMHNJIXSA-N
MW343.39 g/mol
LogP5.20
Rot. Bonds6

About [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate

[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 172921349) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID172921349
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)O/N=C(/c1ccccc1)C(F)(F)F)C(C)C
InChIInChI=1S/C18H24F3NO2/c1-12(2)11-17(5,13(3)4)16(23)24-22-15(18(19,20)21)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3/b22-15-
InChIKeyHHCIWAJZEVACQK-JCMHNJIXSA-N
XLogP5.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

[2-oxo-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] 2-methylprop-2-enoate
CID 76686680
[2-oxo-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxyethyl] prop-2-enoate
CID 58070606
(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
CID 87795705
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
benzamide;trifluoromethyl 2,2,2-trifluoroacetate
CID 87606845
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
N-(1,3-dioxolan-2-ylmethoxy)-2,2,2-trifluoro-1-phenylethanimine
CID 54051290
2,2,4-trimethylpentyl benzoate
CID 146500869
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 116692171

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 172921349) is [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)O/N=C(/c1ccccc1)C(F)(F)F)C(C)C.
What is the InChIKey of [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is HHCIWAJZEVACQK-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-12(2)11-17(5,13(3)4)16(23)24-22-15(18(19,20)21)14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3/b22-15-.
What are the key properties of [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate?
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 343.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 172921349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).