tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate

C23H21F6NO3 — CID 91217764

IUPACtert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-8,11-13H,9-10H2,1-3H3
InChIKeyFEKPZDIFIIYBIB-UHFFFAOYSA-N
MW473.41 g/mol
LogP6.65
Rot. Bonds5

About tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate

tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate (PubChem CID 91217764) has the molecular formula C23H21F6NO3 and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate
PubChem CID91217764
Molecular FormulaC23H21F6NO3
Molecular Weight473.41 g/mol
Exact Mass473.14
IUPAC Nametert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-8,11-13H,9-10H2,1-3H3
InChIKeyFEKPZDIFIIYBIB-UHFFFAOYSA-N
XLogP6.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate?
The IUPAC name of tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate (CID 91217764) is tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate?
The canonical SMILES for tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate is CC(C)(C)OC(=O)N=C(C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate?
The InChIKey is FEKPZDIFIIYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO3/c1-21(2,3)33-20(32)30-19(15-7-5-4-6-8-15)18(31)10-9-14-11-16(22(24,25)26)13-17(12-14)23(27,28)29/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate?
tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate has a molecular weight of 473.41 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-phenylbutylidene]carbamate is sourced from PubChem (CID 91217764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).