ethyl 3-(trifluoromethyl)benzenecarboximidate

C10H10F3NO — CID 2730240

IUPACethyl 3-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,14H,2H2,1H3/b14-9-
InChIKeyMSPACYWIFXGSMT-ZROIWOOFSA-N
MW217.19 g/mol
LogP3.07
Rot. Bonds2

About ethyl 3-(trifluoromethyl)benzenecarboximidate

ethyl 3-(trifluoromethyl)benzenecarboximidate (PubChem CID 2730240) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)benzenecarboximidate
PubChem CID2730240
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Nameethyl 3-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,14H,2H2,1H3/b14-9-
InChIKeyMSPACYWIFXGSMT-ZROIWOOFSA-N
XLogP3.07
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 ethyl 3-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of ethyl 3-(trifluoromethyl)benzenecarboximidate (CID 2730240) is ethyl 3-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for ethyl 3-(trifluoromethyl)benzenecarboximidate is [H]/N=C(\OCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(trifluoromethyl)benzenecarboximidate?
The InChIKey is MSPACYWIFXGSMT-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,14H,2H2,1H3/b14-9-.
What are the key properties of ethyl 3-(trifluoromethyl)benzenecarboximidate?
ethyl 3-(trifluoromethyl)benzenecarboximidate has a molecular weight of 217.19 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 2730240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).