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

C24H19F4NO3 — CID 121361722

IUPACethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C24H19F4NO3/c1-2-31-23(30)22(18-13-14-20(19(25)15-18)32-24(26,27)28)29-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyHDISLTJBTUONOJ-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.87
Rot. Bonds7

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

ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate (PubChem CID 121361722) has the molecular formula C24H19F4NO3 and a molecular weight of 445.41 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
PubChem CID121361722
Molecular FormulaC24H19F4NO3
Molecular Weight445.41 g/mol
Exact Mass445.13
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C24H19F4NO3/c1-2-31-23(30)22(18-13-14-20(19(25)15-18)32-24(26,27)28)29-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyHDISLTJBTUONOJ-UHFFFAOYSA-N
XLogP5.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171192259
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171263568
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
2-methylprop-2-enyl 2-(benzhydrylideneamino)-2-phenylacetate
CID 101401204
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate (CID 121361722) is ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is HDISLTJBTUONOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4NO3/c1-2-31-23(30)22(18-13-14-20(19(25)15-18)32-24(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-(trifluoromethoxy)phenyl]acetate?
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 445.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 121361722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).