5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid

C44H37Br3F12O12 — CID 158947512

IUPAC5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)cc1Br.Cc1cc(C(F)(F)F)c(C(=O)O)cc1Br.Cc1ccc(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1cc(C(F)(F)F)c(C(=O)O)cc1Br
InChIInChI=1S/C17H20BrF3O4.C9H4BrF3O4.C9H6BrF3O2.C9H7F3O2/c1-15(2,3)24-13(22)9-8-12(18)10(7-11(9)17(19,20)21)14(23)25-16(4,5)6;10-6-2-3(7(14)15)5(9(11,12)13)1-4(6)8(16)17;1-4-2-6(9(11,12)13)5(8(14)15)3-7(4)10;1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h7-8H,1-6H3;1-2H,(H,14,15)(H,16,17);2-3H,1H3,(H,14,15);2-4H,1H3,(H,13,14)
InChIKeyJKZUJLKEQSNPDP-UHFFFAOYSA-N
MW1225.46 g/mol
LogP14.43
Rot. Bonds6

About 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid

5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid (PubChem CID 158947512) has the molecular formula C44H37Br3F12O12 and a molecular weight of 1225.46 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid
PubChem CID158947512
Molecular FormulaC44H37Br3F12O12
Molecular Weight1225.46 g/mol
Exact Mass1221.96
IUPAC Name5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)cc1Br.Cc1cc(C(F)(F)F)c(C(=O)O)cc1Br.Cc1ccc(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1cc(C(F)(F)F)c(C(=O)O)cc1Br
InChIInChI=1S/C17H20BrF3O4.C9H4BrF3O4.C9H6BrF3O2.C9H7F3O2/c1-15(2,3)24-13(22)9-8-12(18)10(7-11(9)17(19,20)21)14(23)25-16(4,5)6;10-6-2-3(7(14)15)5(9(11,12)13)1-4(6)8(16)17;1-4-2-6(9(11,12)13)5(8(14)15)3-7(4)10;1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h7-8H,1-6H3;1-2H,(H,14,15)(H,16,17);2-3H,1H3,(H,14,15);2-4H,1H3,(H,13,14)
InChIKeyJKZUJLKEQSNPDP-UHFFFAOYSA-N
XLogP14.43
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.46
LogP ≤ 514.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

Propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
CID 101421140
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CID 101494786
4-[2-[4-[(3-Bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
CID 58500787
4-[2-[4-[(3-Bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
CID 59222501
Methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate
CID 67528802
[[2-Bromo-3,5-bis(2-methylpropanoyloxymethyl)-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]phosphonic acid
CID 88174807
[[2-Bromo-3,5-bis(2,2-dimethylpropanoyloxymethyl)-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]phosphonic acid
CID 88175002
Tert-butyl 4-bromo-2-[4-(trifluoromethyl)phenyl]benzoate
CID 122685970
Tert-butyl 4-[2-bromo-5-(trifluoromethyl)phenyl]benzoate
CID 126668871
Methyl 4-[3-(3,5-dibromo-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 140215352
Methyl 3-bromo-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzoate
CID 151080046
Ditert-butyl 2-bromo-5-(difluoromethyl)benzene-1,4-dicarboxylate
CID 156759787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid (CID 158947512) is 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)c1cc(C(F)(F)F)c(C(=O)OC(C)(C)C)cc1Br.Cc1cc(C(F)(F)F)c(C(=O)O)cc1Br.Cc1ccc(C(=O)O)c(C(F)(F)F)c1.O=C(O)c1cc(C(F)(F)F)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is JKZUJLKEQSNPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3O4.C9H4BrF3O4.C9H6BrF3O2.C9H7F3O2/c1-15(2,3)24-13(22)9-8-12(18)10(7-11(9)17(19,20)21)14(23)25-16(4,5)6;10-6-2-3(7(14)15)5(9(11,12)13)1-4(6)8(16)17;1-4-2-6(9(11,12)13)5(8(14)15)3-7(4)10;1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h7-8H,1-6H3;1-2H,(H,14,15)(H,16,17);2-3H,1H3,(H,14,15);2-4H,1H3,(H,13,14).
What are the key properties of 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid?
5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 1225.46 g/mol, XLogP of 14.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158947512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).