1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate

C15H16BrF3O4 — CID 174523843

IUPAC1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H16BrF3O4/c1-3-11(13(20)22-4-2)14(21)23-8-9-5-6-10(7-12(9)16)15(17,18)19/h5-7,11H,3-4,8H2,1-2H3
InChIKeyOVNXVOFVPPQLSP-UHFFFAOYSA-N
MW397.19 g/mol
LogP4.10
Rot. Bonds6

About 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate

1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate (PubChem CID 174523843) has the molecular formula C15H16BrF3O4 and a molecular weight of 397.19 g/mol. Its IUPAC name is 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
PubChem CID174523843
Molecular FormulaC15H16BrF3O4
Molecular Weight397.19 g/mol
Exact Mass396.02
IUPAC Name1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H16BrF3O4/c1-3-11(13(20)22-4-2)14(21)23-8-9-5-6-10(7-12(9)16)15(17,18)19/h5-7,11H,3-4,8H2,1-2H3
InChIKeyOVNXVOFVPPQLSP-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
3-[2-bromo-4-(trifluoromethyl)phenyl]-N,N-dimethylpropanamide
CID 172652100
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045

Frequently Asked Questions

What is the IUPAC name of 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate (CID 174523843) is 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is OVNXVOFVPPQLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3O4/c1-3-11(13(20)22-4-2)14(21)23-8-9-5-6-10(7-12(9)16)15(17,18)19/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate?
1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 397.19 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 174523843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).