(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

C18H13BrF3NO3 — CID 18285109

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3NO3/c1-2-25-15-8-12(10-23)7-14(19)17(15)26-16(24)9-11-4-3-5-13(6-11)18(20,21)22/h3-8H,2,9H2,1H3
InChIKeyPDNGLKHHCQQSFT-UHFFFAOYSA-N
MW428.20 g/mol
LogP4.89
Rot. Bonds5

About (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 18285109) has the molecular formula C18H13BrF3NO3 and a molecular weight of 428.20 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID18285109
Molecular FormulaC18H13BrF3NO3
Molecular Weight428.20 g/mol
Exact Mass427.00
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3NO3/c1-2-25-15-8-12(10-23)7-14(19)17(15)26-16(24)9-11-4-3-5-13(6-11)18(20,21)22/h3-8H,2,9H2,1H3
InChIKeyPDNGLKHHCQQSFT-UHFFFAOYSA-N
XLogP4.89
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 54.89
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

(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18274010
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55388318

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (CID 18285109) is (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is CCOc1cc(C#N)cc(Br)c1OC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is PDNGLKHHCQQSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO3/c1-2-25-15-8-12(10-23)7-14(19)17(15)26-16(24)9-11-4-3-5-13(6-11)18(20,21)22/h3-8H,2,9H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 428.20 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 18285109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).