3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid

C18H18BrFO5 — CID 159079572

IUPAC3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Br.Cc1ccc(C(=O)O)cc1C=O.[2H]CF
InChIInChI=1S/C9H8O3.C8H7BrO2.CH3F/c1-6-2-3-7(9(11)12)4-8(6)5-10;1-5-2-3-6(8(10)11)4-7(5)9;1-2/h2-5H,1H3,(H,11,12);2-4H,1H3,(H,10,11);1H3/i;;1D
InChIKeyKARMYLNVNZWHJH-PRQZKWGPSA-N
MW414.25 g/mol
LogP4.55
Rot. Bonds3

About 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid

3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid (PubChem CID 159079572) has the molecular formula C18H18BrFO5 and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid
PubChem CID159079572
Molecular FormulaC18H18BrFO5
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Name3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Br.Cc1ccc(C(=O)O)cc1C=O.[2H]CF
InChIInChI=1S/C9H8O3.C8H7BrO2.CH3F/c1-6-2-3-7(9(11)12)4-8(6)5-10;1-5-2-3-6(8(10)11)4-7(5)9;1-2/h2-5H,1H3,(H,11,12);2-4H,1H3,(H,10,11);1H3/i;;1D
InChIKeyKARMYLNVNZWHJH-PRQZKWGPSA-N
XLogP4.55
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid?
The IUPAC name of 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid (CID 159079572) is 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Br.Cc1ccc(C(=O)O)cc1C=O.[2H]CF.
What is the InChIKey of 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid?
The InChIKey is KARMYLNVNZWHJH-PRQZKWGPSA-N. The full InChI is InChI=1S/C9H8O3.C8H7BrO2.CH3F/c1-6-2-3-7(9(11)12)4-8(6)5-10;1-5-2-3-6(8(10)11)4-7(5)9;1-2/h2-5H,1H3,(H,11,12);2-4H,1H3,(H,10,11);1H3/i;;1D.
What are the key properties of 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid?
3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid has a molecular weight of 414.25 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid is sourced from PubChem (CID 159079572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).