methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C11H9BrF4O3 — CID 156644034

IUPACmethyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C11H9BrF4O3/c1-5(11(14,15)16)19-9-4-7(12)8(13)3-6(9)10(17)18-2/h3-5H,1-2H3/t5-/m0/s1
InChIKeyWELPBRHQUGSRQH-YFKPBYRVSA-N
MW345.09 g/mol
LogP3.70
Rot. Bonds3

About methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate

methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 156644034) has the molecular formula C11H9BrF4O3 and a molecular weight of 345.09 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID156644034
Molecular FormulaC11H9BrF4O3
Molecular Weight345.09 g/mol
Exact Mass343.97
IUPAC Namemethyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C11H9BrF4O3/c1-5(11(14,15)16)19-9-4-7(12)8(13)3-6(9)10(17)18-2/h3-5H,1-2H3/t5-/m0/s1
InChIKeyWELPBRHQUGSRQH-YFKPBYRVSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-fluoro-N-methyl-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 164522143
4-bromo-N-(2,6-difluorophenyl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 146483880
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
CID 162369591

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 156644034) is methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is COC(=O)c1cc(F)c(Br)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is WELPBRHQUGSRQH-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H9BrF4O3/c1-5(11(14,15)16)19-9-4-7(12)8(13)3-6(9)10(17)18-2/h3-5H,1-2H3/t5-/m0/s1.
What are the key properties of methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 345.09 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 156644034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).