N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

C18H13Br2F3N2O2 — CID 2485620

IUPACN-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCCN(C(=O)COc1ccc(Br)cc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13Br2F3N2O2/c19-13-5-6-16(15(20)10-13)27-11-17(26)25(8-2-7-24)14-4-1-3-12(9-14)18(21,22)23/h1,3-6,9-10H,2,8,11H2
InChIKeyUCNYNKITPHPBHQ-UHFFFAOYSA-N
MW506.12 g/mol
LogP5.56
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2485620) has the molecular formula C18H13Br2F3N2O2 and a molecular weight of 506.12 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2485620
Molecular FormulaC18H13Br2F3N2O2
Molecular Weight506.12 g/mol
Exact Mass503.93
IUPAC NameN-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCCN(C(=O)COc1ccc(Br)cc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13Br2F3N2O2/c19-13-5-6-16(15(20)10-13)27-11-17(26)25(8-2-7-24)14-4-1-3-12(9-14)18(21,22)23/h1,3-6,9-10H,2,8,11H2
InChIKeyUCNYNKITPHPBHQ-UHFFFAOYSA-N
XLogP5.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.12
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 4844962
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
2-(4-bromo-2-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2548228
2-(2-bromo-4-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2534824
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639
N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6904886
2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
CID 17052221
N-(2-cyanoethyl)-2-(2-iodophenoxy)-N-phenylacetamide
CID 38878091
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
2-(2,4-dibromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60655130

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2485620) is N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide is N#CCCN(C(=O)COc1ccc(Br)cc1Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UCNYNKITPHPBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2F3N2O2/c19-13-5-6-16(15(20)10-13)27-11-17(26)25(8-2-7-24)14-4-1-3-12(9-14)18(21,22)23/h1,3-6,9-10H,2,8,11H2.
What are the key properties of N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide?
N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 506.12 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).