2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene

C8H10BrF — CID 143522173

IUPAC2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene
SMILESCC1=CC(CF)CC=C1Br
InChIInChI=1S/C8H10BrF/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5H2,1H3
InChIKeyHSZCFZZAJTYRKW-UHFFFAOYSA-N
MW205.07 g/mol
LogP3.20
Rot. Bonds1

About 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene

2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene (PubChem CID 143522173) has the molecular formula C8H10BrF and a molecular weight of 205.07 g/mol. Its IUPAC name is 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene
PubChem CID143522173
Molecular FormulaC8H10BrF
Molecular Weight205.07 g/mol
Exact Mass203.99
IUPAC Name2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene
SMILESCC1=CC(CF)CC=C1Br
InChIInChI=1S/C8H10BrF/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5H2,1H3
InChIKeyHSZCFZZAJTYRKW-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene (CID 143522173) is 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene is CC1=CC(CF)CC=C1Br.
What is the InChIKey of 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene?
The InChIKey is HSZCFZZAJTYRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5H2,1H3.
What are the key properties of 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene?
2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene has a molecular weight of 205.07 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(fluoromethyl)-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143522173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).