methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate

C13H9F4NO4 — CID 176795414

IUPACmethyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate
SMILES[C-]#[N+]C(C(=O)OC)c1c(C(=O)OC)ccc(C(F)(F)F)c1F
InChIInChI=1S/C13H9F4NO4/c1-18-10(12(20)22-3)8-6(11(19)21-2)4-5-7(9(8)14)13(15,16)17/h4-5,10H,2-3H3
InChIKeyFGSWTHQPVUVLIZ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.76
Rot. Bonds3

About methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate

methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate (PubChem CID 176795414) has the molecular formula C13H9F4NO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate
PubChem CID176795414
Molecular FormulaC13H9F4NO4
Molecular Weight319.21 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate
SMILES[C-]#[N+]C(C(=O)OC)c1c(C(=O)OC)ccc(C(F)(F)F)c1F
InChIInChI=1S/C13H9F4NO4/c1-18-10(12(20)22-3)8-6(11(19)21-2)4-5-7(9(8)14)13(15,16)17/h4-5,10H,2-3H3
InChIKeyFGSWTHQPVUVLIZ-UHFFFAOYSA-N
XLogP2.76
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate (CID 176795414) is methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate is [C-]#[N+]C(C(=O)OC)c1c(C(=O)OC)ccc(C(F)(F)F)c1F.
What is the InChIKey of methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate?
The InChIKey is FGSWTHQPVUVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO4/c1-18-10(12(20)22-3)8-6(11(19)21-2)4-5-7(9(8)14)13(15,16)17/h4-5,10H,2-3H3.
What are the key properties of methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate?
methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate has a molecular weight of 319.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-(1-isocyano-2-methoxy-2-oxoethyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 176795414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).