tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate

C23H21F6NO4 — CID 10767346

IUPACtert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCC(=O)OC(N=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H21F6NO4/c1-13(31)33-19(20(32)34-21(2,3)4)30-18(14-5-9-16(10-6-14)22(24,25)26)15-7-11-17(12-8-15)23(27,28)29/h5-12,19H,1-4H3
InChIKeyQEECLQRLKDVXAR-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate

tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate (PubChem CID 10767346) has the molecular formula C23H21F6NO4 and a molecular weight of 489.41 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
PubChem CID10767346
Molecular FormulaC23H21F6NO4
Molecular Weight489.41 g/mol
Exact Mass489.14
IUPAC Nametert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCC(=O)OC(N=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H21F6NO4/c1-13(31)33-19(20(32)34-21(2,3)4)30-18(14-5-9-16(10-6-14)22(24,25)26)15-7-11-17(12-8-15)23(27,28)29/h5-12,19H,1-4H3
InChIKeyQEECLQRLKDVXAR-UHFFFAOYSA-N
XLogP5.79
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (acetyloxy)[(diphenylmethylidene)amino]acetate
CID 11023815
Methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 11858768
tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate
CID 138977569
Acetic acid, (acetyloxy)[(diphenylmethylene)amino]-, methyl ester
CID 10870644
Glycine, N-(diphenylmethylene)-, 1-methylethyl ester
CID 11346548
Ethyl 2-(benzhydrylideneamino)-4,4,4-trifluorobutanoate
CID 87277309
1-Fluorobutyl 2-(benzhydrylideneamino)acetate
CID 88141317
Ethyl 2-[bis(4-fluorophenyl)methylideneamino]-2-hydroxyacetate
CID 88793473
Ethyl 2-[(diphenylmethylidene)amino]4,4-difluorobutanoate
CID 118306587
tert-butyl (2R)-2-(benzhydrylideneamino)-3-fluoropropanoate
CID 129068005
Tert-butyl 2-(benzhydrylideneamino)-3,3-difluoropropanoate
CID 177959413
Tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate
CID 11100290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The IUPAC name of tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate (CID 10767346) is tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate is CC(=O)OC(N=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The InChIKey is QEECLQRLKDVXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO4/c1-13(31)33-19(20(32)34-21(2,3)4)30-18(14-5-9-16(10-6-14)22(24,25)26)15-7-11-17(12-8-15)23(27,28)29/h5-12,19H,1-4H3.
What are the key properties of tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate has a molecular weight of 489.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate is sourced from PubChem (CID 10767346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).