2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

C16H8Br4F3NO3 — CID 88887337

IUPAC2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H8Br4F3NO3/c1-5-2-3-6(4-7(5)16(21,22)23)24-14(25)8-9(15(26)27)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,24,25)(H,26,27)
InChIKeyQJVXFEXREJYPPK-UHFFFAOYSA-N
MW638.85 g/mol
LogP7.01
Rot. Bonds3

About 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 88887337) has the molecular formula C16H8Br4F3NO3 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
PubChem CID88887337
Molecular FormulaC16H8Br4F3NO3
Molecular Weight638.85 g/mol
Exact Mass634.72
IUPAC Name2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H8Br4F3NO3/c1-5-2-3-6(4-7(5)16(21,22)23)24-14(25)8-9(15(26)27)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,24,25)(H,26,27)
InChIKeyQJVXFEXREJYPPK-UHFFFAOYSA-N
XLogP7.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 2421792
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 55520483
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 17168215
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
5-bromo-2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 52780386
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (CID 88887337) is 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is Cc1ccc(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is QJVXFEXREJYPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br4F3NO3/c1-5-2-3-6(4-7(5)16(21,22)23)24-14(25)8-9(15(26)27)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 638.85 g/mol, XLogP of 7.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 88887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).