ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid

C20H18F6O4 — CID 87369196

IUPACethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2.C9H7F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h3-6H,2,7H2,1H3;1-4H,5H2,(H,13,14)
InChIKeyRHRQSOINZIJYPQ-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.14
Rot. Bonds5

About ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid

ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 87369196) has the molecular formula C20H18F6O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID87369196
Molecular FormulaC20H18F6O4
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2.C9H7F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h3-6H,2,7H2,1H3;1-4H,5H2,(H,13,14)
InChIKeyRHRQSOINZIJYPQ-UHFFFAOYSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid (CID 87369196) is ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid is CCOC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is RHRQSOINZIJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2.C9H7F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h3-6H,2,7H2,1H3;1-4H,5H2,(H,13,14).
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 436.35 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 87369196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).