tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate

C24H28F3NO2 — CID 129050768

IUPACtert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28F3NO2/c1-23(2,3)30-22(29)20(16-10-11-17-24(25,26)27)28-21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20H,10-11,16-17H2,1-3H3/t20-/m1/s1
InChIKeyVWNQJKFEOXXYTB-HXUWFJFHSA-N
MW419.49 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate

tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate (PubChem CID 129050768) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate
PubChem CID129050768
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Nametert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28F3NO2/c1-23(2,3)30-22(29)20(16-10-11-17-24(25,26)27)28-21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20H,10-11,16-17H2,1-3H3/t20-/m1/s1
InChIKeyVWNQJKFEOXXYTB-HXUWFJFHSA-N
XLogP6.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate?
The IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate (CID 129050768) is tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate.
What is the SMILES notation for tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate?
The canonical SMILES for tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate is CC(C)(C)OC(=O)[C@@H](CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate?
The InChIKey is VWNQJKFEOXXYTB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-23(2,3)30-22(29)20(16-10-11-17-24(25,26)27)28-21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20H,10-11,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate?
tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate has a molecular weight of 419.49 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoate is sourced from PubChem (CID 129050768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).