ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate

C24H19F4NO2 — CID 121361754

IUPACethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H19F4NO2/c1-2-31-23(30)22(18-13-14-19(20(25)15-18)24(26,27)28)29-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyLYUKFTVSWDGJHG-UHFFFAOYSA-N
MW429.41 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate

ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 121361754) has the molecular formula C24H19F4NO2 and a molecular weight of 429.41 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate
PubChem CID121361754
Molecular FormulaC24H19F4NO2
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H19F4NO2/c1-2-31-23(30)22(18-13-14-19(20(25)15-18)24(26,27)28)29-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyLYUKFTVSWDGJHG-UHFFFAOYSA-N
XLogP5.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate (CID 121361754) is ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is LYUKFTVSWDGJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4NO2/c1-2-31-23(30)22(18-13-14-19(20(25)15-18)24(26,27)28)29-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 429.41 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 121361754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).