ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate

C13H15ClF3NO — CID 66633252

IUPACethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate
SMILES[H]/N=C(\OCC)C(CCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO/c1-2-19-12(18)10(7-8-14)9-5-3-4-6-11(9)13(15,16)17/h3-6,10,18H,2,7-8H2,1H3/b18-12-
InChIKeyWQNYWNFLJNQNLS-PDGQHHTCSA-N
MW293.72 g/mol
LogP4.43
Rot. Bonds5

About ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate

ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate (PubChem CID 66633252) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate
PubChem CID66633252
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Nameethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate
SMILES[H]/N=C(\OCC)C(CCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO/c1-2-19-12(18)10(7-8-14)9-5-3-4-6-11(9)13(15,16)17/h3-6,10,18H,2,7-8H2,1H3/b18-12-
InChIKeyWQNYWNFLJNQNLS-PDGQHHTCSA-N
XLogP4.43
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate?
The IUPAC name of ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate (CID 66633252) is ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate.
What is the SMILES notation for ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate?
The canonical SMILES for ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate is [H]/N=C(\OCC)C(CCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate?
The InChIKey is WQNYWNFLJNQNLS-PDGQHHTCSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-2-19-12(18)10(7-8-14)9-5-3-4-6-11(9)13(15,16)17/h3-6,10,18H,2,7-8H2,1H3/b18-12-.
What are the key properties of ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate?
ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate has a molecular weight of 293.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate is sourced from PubChem (CID 66633252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).