methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate

C8H8BrFO2 — CID 130216581

IUPACmethyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(F)C=C1Br
InChIInChI=1S/C8H8BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2,4,6H,3H2,1H3
InChIKeyNZPACFLQPXRSQO-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.31
Rot. Bonds1

About methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate

methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 130216581) has the molecular formula C8H8BrFO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID130216581
Molecular FormulaC8H8BrFO2
Molecular Weight235.05 g/mol
Exact Mass233.97
IUPAC Namemethyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(F)C=C1Br
InChIInChI=1S/C8H8BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2,4,6H,3H2,1H3
InChIKeyNZPACFLQPXRSQO-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
CID 90248693
Methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 123193413
Methyl 4-bromo-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 139918269
Ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 139918279
Methyl 6-bromo-3,4,6-trifluorocyclohexa-2,4-diene-1-carboxylate
CID 141588537
Methyl 2-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2-bromoacetate
CID 143804840
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
Methyl 2-(bromomethyl)-4,5-difluorocyclohexa-2,4-diene-1-carboxylate
CID 152838690
3-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154024257
Methyl 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylate
CID 154405573
Methyl 5-bromo-2-fluorocyclohexa-2,4-diene-1-carboxylate
CID 155053285
Ethyl 6-bromo-6-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 160031683

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate (CID 130216581) is methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC=C(F)C=C1Br.
What is the InChIKey of methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NZPACFLQPXRSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2,4,6H,3H2,1H3.
What are the key properties of methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate?
methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 235.05 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-fluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 130216581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).