methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

C15H18BrF3O3 — CID 123421549

IUPACmethyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C15H18BrF3O3/c1-14(2,3)22-8-10(13(20)21-4)9-6-5-7-11(12(9)16)15(17,18)19/h5-7,10H,8H2,1-4H3
InChIKeyAEPUCTOWBJTKFP-UHFFFAOYSA-N
MW383.20 g/mol
LogP4.54
Rot. Bonds4

About methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 123421549) has the molecular formula C15H18BrF3O3 and a molecular weight of 383.20 g/mol. Its IUPAC name is methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID123421549
Molecular FormulaC15H18BrF3O3
Molecular Weight383.20 g/mol
Exact Mass382.04
IUPAC Namemethyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C15H18BrF3O3/c1-14(2,3)22-8-10(13(20)21-4)9-6-5-7-11(12(9)16)15(17,18)19/h5-7,10H,8H2,1-4H3
InChIKeyAEPUCTOWBJTKFP-UHFFFAOYSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194
methyl 2-[4-bromo-2-(3,4-dihydro-2H-chromen-6-yl)-3-hydroxy-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 144768661
methyl 2-[(2,6-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3701206
methyl 2-[(3-fluorophenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3679334
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
CID 174498077
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
2,2-difluoro-2-[2-[1-(methoxymethoxy)ethyl]phenyl]acetamide
CID 135376917
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 123421549) is methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)c1cccc(C(F)(F)F)c1Br.
What is the InChIKey of methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is AEPUCTOWBJTKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3O3/c1-14(2,3)22-8-10(13(20)21-4)9-6-5-7-11(12(9)16)15(17,18)19/h5-7,10H,8H2,1-4H3.
What are the key properties of methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 383.20 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-3-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 123421549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).