benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate

C17H14F3NO3 — CID 11078235

IUPACbenzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCOc1ccc(/N=C(\C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b21-15+
InChIKeyMSAJUJYJVVKVGN-RCCKNPSSSA-N
MW337.30 g/mol
LogP4.07
Rot. Bonds5

About benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate

benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (PubChem CID 11078235) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.

Molecular Properties

Compound Namebenzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
PubChem CID11078235
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Namebenzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCOc1ccc(/N=C(\C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b21-15+
InChIKeyMSAJUJYJVVKVGN-RCCKNPSSSA-N
XLogP4.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.07
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

4-(((4-Methoxyphenyl)methylene)amino)phenyl acetate
CID 97495
4-(Benzyloxy)phenyl isocyanate
CID 256268
4-(1-((4-Methoxyphenyl)imino)ethyl)-5-phenyl-2,3-furandione
CID 3021287
1-(2-ethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]methanimine
CID 2381276
ethyl (Z)-2-[(4-ethoxyphenyl)iminomethyl]-3-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 136036598
Ethyl 3,3,3-trifluoro-2-((4-methoxyphenyl)imino)propanoate
CID 11140326
Methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465
Acetic acid 4-[(4-methoxy-phenylimino)-methyl]-phenyl ester
CID 611461
N-(4-Methoxyphenyl)-1,1,1-trifluoro-4-phenyl-3-butyne-2-imine
CID 11055795
Ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate
CID 11209878
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
CID 11245421
1-(2-fluorophenyl)-N-(4-methoxyphenyl)ethanimine
CID 11299513

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The IUPAC name of benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (CID 11078235) is benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.
What is the SMILES notation for benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The canonical SMILES for benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is COc1ccc(/N=C(\C(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The InChIKey is MSAJUJYJVVKVGN-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-23-14-9-7-13(8-10-14)21-15(17(18,19)20)16(22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b21-15+.
What are the key properties of benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate has a molecular weight of 337.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is sourced from PubChem (CID 11078235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).