fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate

C17H14F5NO — CID 21283800

IUPACfluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
SMILESCCc1cccc(/C(=N/Cc2ccccc2C(F)(F)F)OF)c1F
InChIInChI=1S/C17H14F5NO/c1-2-11-7-5-8-13(15(11)18)16(24-22)23-10-12-6-3-4-9-14(12)17(19,20)21/h3-9H,2,10H2,1H3/b23-16-
InChIKeyBRRFPMFDUOZQIH-KQWNVCNZSA-N
MW343.30 g/mol
LogP5.25
Rot. Bonds4

About fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate

fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate (PubChem CID 21283800) has the molecular formula C17H14F5NO and a molecular weight of 343.30 g/mol. Its IUPAC name is fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate.

Molecular Properties

Compound Namefluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
PubChem CID21283800
Molecular FormulaC17H14F5NO
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Namefluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
SMILESCCc1cccc(/C(=N/Cc2ccccc2C(F)(F)F)OF)c1F
InChIInChI=1S/C17H14F5NO/c1-2-11-7-5-8-13(15(11)18)16(24-22)23-10-12-6-3-4-9-14(12)17(19,20)21/h3-9H,2,10H2,1H3/b23-16-
InChIKeyBRRFPMFDUOZQIH-KQWNVCNZSA-N
XLogP5.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate?
The IUPAC name of fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate (CID 21283800) is fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate.
What is the SMILES notation for fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate?
The canonical SMILES for fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate is CCc1cccc(/C(=N/Cc2ccccc2C(F)(F)F)OF)c1F.
What is the InChIKey of fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate?
The InChIKey is BRRFPMFDUOZQIH-KQWNVCNZSA-N. The full InChI is InChI=1S/C17H14F5NO/c1-2-11-7-5-8-13(15(11)18)16(24-22)23-10-12-6-3-4-9-14(12)17(19,20)21/h3-9H,2,10H2,1H3/b23-16-.
What are the key properties of fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate?
fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate has a molecular weight of 343.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate is sourced from PubChem (CID 21283800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).