1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid

C17H13BrF6O2 — CID 160510157

IUPAC1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(Br)cc(C(F)(F)F)c1.Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2.C8H6BrF3/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3,(H,13,14);2-4H,1H3
InChIKeyQSYCQQVZMRXDMK-UHFFFAOYSA-N
MW443.18 g/mol
LogP6.49
Rot. Bonds1

About 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid

1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid (PubChem CID 160510157) has the molecular formula C17H13BrF6O2 and a molecular weight of 443.18 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
PubChem CID160510157
Molecular FormulaC17H13BrF6O2
Molecular Weight443.18 g/mol
Exact Mass442.00
IUPAC Name1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(Br)cc(C(F)(F)F)c1.Cc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2.C8H6BrF3/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3,(H,13,14);2-4H,1H3
InChIKeyQSYCQQVZMRXDMK-UHFFFAOYSA-N
XLogP6.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.18
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
3-(2-iodopropan-2-yl)-5-methylbenzoic acid
CID 142110478
(2S)-2-amino-2-(3-bromo-5-methylphenyl)propanoic acid
CID 130618665
1-methyl-3-(1,2,2-trichloroethenyl)-5-(trifluoromethyl)benzene
CID 23036241
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295
2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
CID 117358980
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid (CID 160510157) is 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid is Cc1cc(Br)cc(C(F)(F)F)c1.Cc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is QSYCQQVZMRXDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C8H6BrF3/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3,(H,13,14);2-4H,1H3.
What are the key properties of 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid?
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid has a molecular weight of 443.18 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160510157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).