ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate

C15H20F3NO — CID 91476437

IUPACethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate
SMILES[H]/N=C(\OCC)C(CCCC)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-3-5-8-12(14(19)20-4-2)11-9-6-7-10-13(11)15(16,17)18/h6-7,9-10,12,19H,3-5,8H2,1-2H3/b19-14-
InChIKeyOBOLJRWFZRQUIJ-RGEXLXHISA-N
MW287.32 g/mol
LogP4.99
Rot. Bonds6

About ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate

ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate (PubChem CID 91476437) has the molecular formula C15H20F3NO and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate
PubChem CID91476437
Molecular FormulaC15H20F3NO
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate
SMILES[H]/N=C(\OCC)C(CCCC)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO/c1-3-5-8-12(14(19)20-4-2)11-9-6-7-10-13(11)15(16,17)18/h6-7,9-10,12,19H,3-5,8H2,1-2H3/b19-14-
InChIKeyOBOLJRWFZRQUIJ-RGEXLXHISA-N
XLogP4.99
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.99
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 2-[2-(trifluoromethyl)phenyl]hexanimidate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate (CID 91476437) is ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate is [H]/N=C(\OCC)C(CCCC)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate?
The InChIKey is OBOLJRWFZRQUIJ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H20F3NO/c1-3-5-8-12(14(19)20-4-2)11-9-6-7-10-13(11)15(16,17)18/h6-7,9-10,12,19H,3-5,8H2,1-2H3/b19-14-.
What are the key properties of ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate?
ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate has a molecular weight of 287.32 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)phenyl]hexanimidate is sourced from PubChem (CID 91476437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).