methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate

C17H14F3NO2 — CID 13215479

IUPACmethyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO2/c1-23-16(22)15(13-5-3-2-4-6-13)21-11-12-7-9-14(10-8-12)17(18,19)20/h2-11,15H,1H3/b21-11+
InChIKeyVDIQPISCOFRGSY-SRZZPIQSSA-N
MW321.30 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate

methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate (PubChem CID 13215479) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
PubChem CID13215479
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Namemethyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO2/c1-23-16(22)15(13-5-3-2-4-6-13)21-11-12-7-9-14(10-8-12)17(18,19)20/h2-11,15H,1H3/b21-11+
InChIKeyVDIQPISCOFRGSY-SRZZPIQSSA-N
XLogP4.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.04
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

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate
CID 18442492
methyl 2-[(Z)-benzylidene(oxido)amino]-3-phenylpropanoate
CID 44339677
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
4-phenyl-2-trifluoromethyl-4H-oxazol-5-one
CID 23202872
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
methyl N-benzhydrylidenephenylglycinate
CID 11151629
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
CID 122203371
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790
Methyl 3-((diphenylmethylene)amino)-3-(4-(trifluoromethyl)phenyl)propanoate
CID 164888032
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The IUPAC name of methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate (CID 13215479) is methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The canonical SMILES for methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate is COC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The InChIKey is VDIQPISCOFRGSY-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-23-16(22)15(13-5-3-2-4-6-13)21-11-12-7-9-14(10-8-12)17(18,19)20/h2-11,15H,1H3/b21-11+.
What are the key properties of methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate has a molecular weight of 321.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate is sourced from PubChem (CID 13215479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).