methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid

C30H28BrF9O7 — CID 157439780

IUPACmethanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCO.COC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2.C10H9F3O2.C9H7F3O2.CH4O/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)6-7-2-4-8(5-3-7)10(11,12)13;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14;1-2/h2-5,8H,1H3;2-5H,6H2,1H3;1-4H,5H2,(H,13,14);2H,1H3
InChIKeyBRNKHVNQUBLONG-UHFFFAOYSA-N
MW751.43 g/mol
LogP7.68
Rot. Bonds6

About methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid

methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 157439780) has the molecular formula C30H28BrF9O7 and a molecular weight of 751.43 g/mol. Its IUPAC name is methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Namemethanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID157439780
Molecular FormulaC30H28BrF9O7
Molecular Weight751.43 g/mol
Exact Mass750.09
IUPAC Namemethanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCO.COC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8BrF3O2.C10H9F3O2.C9H7F3O2.CH4O/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)6-7-2-4-8(5-3-7)10(11,12)13;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14;1-2/h2-5,8H,1H3;2-5H,6H2,1H3;1-4H,5H2,(H,13,14);2H,1H3
InChIKeyBRNKHVNQUBLONG-UHFFFAOYSA-N
XLogP7.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.43
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-2-(4-phenylphenyl)acetic acid
CID 56988857
Bromo-(4-trifluoromethyl-phenyl)-acetic acid methyl ester
CID 12717578
Ethyl 2-bromo-2-(4-(trifluoromethyl)phenyl)acetate
CID 12891389
2-Bromo-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 20558337
Ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 20711241
2-Bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 22626709
2-[4-(1-Bromo-4-methylpentyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 68412214
Methyl 2-[4-(1-bromo-2-cyclohexylethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68425639
Methyl 2-[4-(2-bromo-2-cyclohexylethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68425641
3-(4-Propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
Ethyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 87369196
Methyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 122575610

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid (CID 157439780) is methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid is CO.COC(=O)C(Br)c1ccc(C(F)(F)F)cc1.COC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BRNKHVNQUBLONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2.C10H9F3O2.C9H7F3O2.CH4O/c1-16-9(15)8(11)6-2-4-7(5-3-6)10(12,13)14;1-15-9(14)6-7-2-4-8(5-3-7)10(11,12)13;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14;1-2/h2-5,8H,1H3;2-5H,6H2,1H3;1-4H,5H2,(H,13,14);2H,1H3.
What are the key properties of methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid?
methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 751.43 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-[4-(trifluoromethyl)phenyl]acetate;2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 157439780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).