1-(bromomethyl)-4-fluorocyclohexa-1,3-diene

C7H8BrF — CID 91450457

IUPAC1-(bromomethyl)-4-fluorocyclohexa-1,3-diene
SMILESFC1=CC=C(CBr)CC1
InChIInChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3H,2,4-5H2
InChIKeyIDQNVDCGHYUOFY-UHFFFAOYSA-N
MW191.04 g/mol
LogP2.95
Rot. Bonds1

About 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene

1-(bromomethyl)-4-fluorocyclohexa-1,3-diene (PubChem CID 91450457) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluorocyclohexa-1,3-diene
PubChem CID91450457
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name1-(bromomethyl)-4-fluorocyclohexa-1,3-diene
SMILESFC1=CC=C(CBr)CC1
InChIInChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3H,2,4-5H2
InChIKeyIDQNVDCGHYUOFY-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene?
The IUPAC name of 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene (CID 91450457) is 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene is FC1=CC=C(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene?
The InChIKey is IDQNVDCGHYUOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3H,2,4-5H2.
What are the key properties of 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene?
1-(bromomethyl)-4-fluorocyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 91450457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).