tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate

C19H20FNO2 — CID 154710810

IUPACtert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO2/c1-19(2,3)23-18(22)17(15-9-11-16(20)12-10-15)21-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b21-17-
InChIKeyXSQWQAVCRDJCRZ-FXBPSFAMSA-N
MW313.37 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate

tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate (PubChem CID 154710810) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
PubChem CID154710810
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO2/c1-19(2,3)23-18(22)17(15-9-11-16(20)12-10-15)21-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b21-17-
InChIKeyXSQWQAVCRDJCRZ-FXBPSFAMSA-N
XLogP4.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
(2R,3R)-2-[(S)-azido(phenyl)methyl]-5-(4-fluorophenyl)-3-phenyl-2,3-dihydro-1,4-oxazin-6-one
CID 134955414
Ethyl 7-fluoro-3,4-dihydroisoquinoline-1-carboxylate
CID 134986888
(2S)-2-(fluoromethyl)-2,4-diphenyl-1,3-oxazol-5-one
CID 139187282
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
t-Butyl 3-phenyl-2-benzylideneaminopropionate
CID 14083133
Tert-butyl 2-(benzhydrylideneamino)octanoate
CID 85399010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate?
The IUPAC name of tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate (CID 154710810) is tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate?
The canonical SMILES for tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate is CC(C)(C)OC(=O)/C(=N\Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate?
The InChIKey is XSQWQAVCRDJCRZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-19(2,3)23-18(22)17(15-9-11-16(20)12-10-15)21-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b21-17-.
What are the key properties of tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate?
tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate has a molecular weight of 313.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 154710810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).