1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene

C9H12BrFO — CID 126761754

IUPAC1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=CC=C(Br)CC1F
InChIInChI=1S/C9H12BrFO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-4,6,8H,5H2,1-2H3
InChIKeyXNFYBBHUUTUQCX-UHFFFAOYSA-N
MW235.10 g/mol
LogP3.32
Rot. Bonds2

About 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene

1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 126761754) has the molecular formula C9H12BrFO and a molecular weight of 235.10 g/mol. Its IUPAC name is 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene
PubChem CID126761754
Molecular FormulaC9H12BrFO
Molecular Weight235.10 g/mol
Exact Mass234.01
IUPAC Name1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=CC=C(Br)CC1F
InChIInChI=1S/C9H12BrFO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-4,6,8H,5H2,1-2H3
InChIKeyXNFYBBHUUTUQCX-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene (CID 126761754) is 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene is CC(C)OC1=CC=C(Br)CC1F.
What is the InChIKey of 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is XNFYBBHUUTUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene?
1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 235.10 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-4-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 126761754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).