ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate

C12H11ClF3NO3 — CID 23727403

IUPACethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-2-20-10(18)6-7-5-8(13)3-4-9(7)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyDIWATJOWKNXTQU-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.95
Rot. Bonds4

About ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate

ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate (PubChem CID 23727403) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
PubChem CID23727403
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-2-20-10(18)6-7-5-8(13)3-4-9(7)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19)
InChIKeyDIWATJOWKNXTQU-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate (CID 23727403) is ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate is CCOC(=O)Cc1cc(Cl)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?
The InChIKey is DIWATJOWKNXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-2-20-10(18)6-7-5-8(13)3-4-9(7)17-11(19)12(14,15)16/h3-5H,2,6H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate?
ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate has a molecular weight of 309.67 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate is sourced from PubChem (CID 23727403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).