2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid

C10H12BrFO2 — CID 163958944

IUPAC2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1=C(F)CC(C)(Br)C=C1CC(=O)O
InChIInChI=1S/C10H12BrFO2/c1-6-7(3-9(13)14)4-10(2,11)5-8(6)12/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeySFUWGGDXTHEORI-UHFFFAOYSA-N
MW263.11 g/mol
LogP3.19
Rot. Bonds2

About 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid

2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid (PubChem CID 163958944) has the molecular formula C10H12BrFO2 and a molecular weight of 263.11 g/mol. Its IUPAC name is 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid
PubChem CID163958944
Molecular FormulaC10H12BrFO2
Molecular Weight263.11 g/mol
Exact Mass262.00
IUPAC Name2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1=C(F)CC(C)(Br)C=C1CC(=O)O
InChIInChI=1S/C10H12BrFO2/c1-6-7(3-9(13)14)4-10(2,11)5-8(6)12/h4H,3,5H2,1-2H3,(H,13,14)
InChIKeySFUWGGDXTHEORI-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid (CID 163958944) is 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid is CC1=C(F)CC(C)(Br)C=C1CC(=O)O.
What is the InChIKey of 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The InChIKey is SFUWGGDXTHEORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2/c1-6-7(3-9(13)14)4-10(2,11)5-8(6)12/h4H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid?
2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid has a molecular weight of 263.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid is sourced from PubChem (CID 163958944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).