methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate

C11H10F3NO2 — CID 101464483

IUPACmethyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)C/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-17-10(16)7-15-6-8-3-2-4-9(5-8)11(12,13)14/h2-6H,7H2,1H3/b15-6+
InChIKeyRCRUQIHKTVAKMP-GIDUJCDVSA-N
MW245.20 g/mol
LogP2.30
Rot. Bonds3

About methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate

methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate (PubChem CID 101464483) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
PubChem CID101464483
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Namemethyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)C/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-17-10(16)7-15-6-8-3-2-4-9(5-8)11(12,13)14/h2-6H,7H2,1H3/b15-6+
InChIKeyRCRUQIHKTVAKMP-GIDUJCDVSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.30
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

methyl 2-(benzylideneamino)acetate
CID 132550307
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
2,2,2-trifluoroethyl 2-(benzylideneamino)acetate
CID 102600153
2-(2,6-dimethylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924390
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 148980870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate (CID 101464483) is methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate is COC(=O)C/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate?
The InChIKey is RCRUQIHKTVAKMP-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-17-10(16)7-15-6-8-3-2-4-9(5-8)11(12,13)14/h2-6H,7H2,1H3/b15-6+.
What are the key properties of methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate?
methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate has a molecular weight of 245.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)phenyl]methylideneamino]acetate is sourced from PubChem (CID 101464483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).