3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

C15H14BrFO4 — CID 152608127

IUPAC3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2cc(F)ccc2Br)C1
InChIInChI=1S/C15H14BrFO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYYYDCZZWORYFFQ-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid

3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 152608127) has the molecular formula C15H14BrFO4 and a molecular weight of 357.18 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID152608127
Molecular FormulaC15H14BrFO4
Molecular Weight357.18 g/mol
Exact Mass356.01
IUPAC Name3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CC(C(=O)O)(c2cc(F)ccc2Br)C1
InChIInChI=1S/C15H14BrFO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYYYDCZZWORYFFQ-UHFFFAOYSA-N
XLogP3.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 152608127) is 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)CC=CC(C(=O)O)(c2cc(F)ccc2Br)C1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is YYYDCZZWORYFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFO4/c1-14(12(18)19)5-2-6-15(8-14,13(20)21)10-7-9(17)3-4-11(10)16/h2-4,6-7H,5,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid?
3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 357.18 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-1-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 152608127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).