2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene

C8H9BrF2 — CID 140583083

IUPAC2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene
SMILESFCC1(CF)C=CC(Br)=CC1
InChIInChI=1S/C8H9BrF2/c9-7-1-3-8(5-10,6-11)4-2-7/h1-3H,4-6H2
InChIKeyMXNYOARWIBGLLC-UHFFFAOYSA-N
MW223.06 g/mol
LogP3.15
Rot. Bonds2

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

2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene (PubChem CID 140583083) has the molecular formula C8H9BrF2 and a molecular weight of 223.06 g/mol. Its IUPAC name is 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene
PubChem CID140583083
Molecular FormulaC8H9BrF2
Molecular Weight223.06 g/mol
Exact Mass221.99
IUPAC Name2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene
SMILESFCC1(CF)C=CC(Br)=CC1
InChIInChI=1S/C8H9BrF2/c9-7-1-3-8(5-10,6-11)4-2-7/h1-3H,4-6H2
InChIKeyMXNYOARWIBGLLC-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene (CID 140583083) is 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene is FCC1(CF)C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene?
The InChIKey is MXNYOARWIBGLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2/c9-7-1-3-8(5-10,6-11)4-2-7/h1-3H,4-6H2.
What are the key properties of 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene?
2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene has a molecular weight of 223.06 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-bis(fluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 140583083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).