(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

C18H14F3NO3 — CID 8800017

IUPAC(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-2-24-16-9-13(11-22)6-7-15(16)25-17(23)10-12-4-3-5-14(8-12)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyFUNUBZHPXLPHEX-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.12
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 8800017) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID8800017
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-2-24-16-9-13(11-22)6-7-15(16)25-17(23)10-12-4-3-5-14(8-12)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyFUNUBZHPXLPHEX-UHFFFAOYSA-N
XLogP4.12
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (CID 8800017) is (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is CCOc1cc(C#N)ccc1OC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is FUNUBZHPXLPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-2-24-16-9-13(11-22)6-7-15(16)25-17(23)10-12-4-3-5-14(8-12)18(19,20)21/h3-9H,2,10H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 349.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 8800017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).