benzyl 2,2,2-trifluoro-N-phenylethanimidate

C15H12F3NO — CID 23583338

IUPACbenzyl 2,2,2-trifluoro-N-phenylethanimidate
SMILESFC(F)(F)/C(=N/c1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)14(19-13-9-5-2-6-10-13)20-11-12-7-3-1-4-8-12/h1-10H,11H2/b19-14-
InChIKeyKVGZVQNJUZHPJJ-RGEXLXHISA-N
MW279.26 g/mol
LogP4.50
Rot. Bonds3

About benzyl 2,2,2-trifluoro-N-phenylethanimidate

benzyl 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 23583338) has the molecular formula C15H12F3NO and a molecular weight of 279.26 g/mol. Its IUPAC name is benzyl 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Namebenzyl 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID23583338
Molecular FormulaC15H12F3NO
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Namebenzyl 2,2,2-trifluoro-N-phenylethanimidate
SMILESFC(F)(F)/C(=N/c1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)14(19-13-9-5-2-6-10-13)20-11-12-7-3-1-4-8-12/h1-10H,11H2/b19-14-
InChIKeyKVGZVQNJUZHPJJ-RGEXLXHISA-N
XLogP4.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(((2-Aminophenyl)methoxy)methyl)aniline
CID 12618671
3-((2,2,2-Trifluoroethoxy)methyl)aniline
CID 15084981
1-Isothiocyanato-2-(methoxymethyl)benzene
CID 61504409
(4S)-4-fluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
CID 132596950
(4S)-4,7-difluoro-4-methyl-2-phenyl-5H-3,1-benzoxazepine
CID 154715023
(4S)-4-ethyl-4-fluoro-2-phenyl-5H-3,1-benzoxazepine
CID 154715024
4H-3,1-Benzoxazine
CID 21226449
2-(trifluoromethyl)-4H-3,1-benzoxazine
CID 134860139
ethyl N-phenylbenzenecarboximidate
CID 290892
2-Methyl-4H-3,1-benzoxazine
CID 10725495
2-Phenyl-4H-3,1-benzoxazine
CID 10998271
3-[(2,2,3,3-Tetrafluoropropoxy)methyl]aniline
CID 15084973

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of benzyl 2,2,2-trifluoro-N-phenylethanimidate (CID 23583338) is benzyl 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for benzyl 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for benzyl 2,2,2-trifluoro-N-phenylethanimidate is FC(F)(F)/C(=N/c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is KVGZVQNJUZHPJJ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H12F3NO/c16-15(17,18)14(19-13-9-5-2-6-10-13)20-11-12-7-3-1-4-8-12/h1-10H,11H2/b19-14-.
What are the key properties of benzyl 2,2,2-trifluoro-N-phenylethanimidate?
benzyl 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 279.26 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 23583338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).