methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate

C10H8BrF3O2 — CID 126597178

IUPACmethyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)5-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,5H2,1H3
InChIKeyWKCWARPRQOSOLH-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.18
Rot. Bonds2

About methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate

methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate (PubChem CID 126597178) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
PubChem CID126597178
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Namemethyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)5-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,5H2,1H3
InChIKeyWKCWARPRQOSOLH-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate
CID 58973601
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
CID 163292058
methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097941
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
CID 134635246
methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate
CID 158209098
methyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097925
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate (CID 126597178) is methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is WKCWARPRQOSOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-16-9(15)5-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 297.07 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 126597178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).