[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate

C12H12F3NO3 — CID 135053685

IUPAC[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
SMILESCO/N=C(\C)c1cc(C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C12H12F3NO3/c1-7(16-18-3)10-6-9(12(13,14)15)4-5-11(10)19-8(2)17/h4-6H,1-3H3/b16-7+
InChIKeyUGNGZTJQEZIILB-FRKPEAEDSA-N
MW275.23 g/mol
LogP3.00
Rot. Bonds3

About [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate (PubChem CID 135053685) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
PubChem CID135053685
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
SMILESCO/N=C(\C)c1cc(C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C12H12F3NO3/c1-7(16-18-3)10-6-9(12(13,14)15)4-5-11(10)19-8(2)17/h4-6H,1-3H3/b16-7+
InChIKeyUGNGZTJQEZIILB-FRKPEAEDSA-N
XLogP3.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
1-(2,4-dichlorophenyl)-N-methoxyethanimine;1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methoxyethanimine;1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methoxyethanimine
CID 157203273
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
CID 90742215
[2-iodo-3-methyl-5-(trifluoromethyl)phenyl] acetate
CID 146570662
[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(E)-prop-1-enyl]phenyl] acetate
CID 142752164
[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-[(Z)-prop-1-enyl]phenyl] acetate
CID 142752166
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
CID 172973317
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate (CID 135053685) is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate is CO/N=C(\C)c1cc(C(F)(F)F)ccc1OC(C)=O.
What is the InChIKey of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate?
The InChIKey is UGNGZTJQEZIILB-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-18-3)10-6-9(12(13,14)15)4-5-11(10)19-8(2)17/h4-6H,1-3H3/b16-7+.
What are the key properties of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate?
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate has a molecular weight of 275.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 135053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).