3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane

C14H15BrF2 — CID 105410994

IUPAC3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(CC2(CBr)CC3CC3C2)c1
InChIInChI=1S/C14H15BrF2/c15-8-14(6-10-3-11(10)7-14)5-9-1-12(16)4-13(17)2-9/h1-2,4,10-11H,3,5-8H2
InChIKeyBRCSIBAKLDAEDB-UHFFFAOYSA-N
MW301.17 g/mol
LogP4.32
Rot. Bonds3

About 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane

3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane (PubChem CID 105410994) has the molecular formula C14H15BrF2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
PubChem CID105410994
Molecular FormulaC14H15BrF2
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Name3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(CC2(CBr)CC3CC3C2)c1
InChIInChI=1S/C14H15BrF2/c15-8-14(6-10-3-11(10)7-14)5-9-1-12(16)4-13(17)2-9/h1-2,4,10-11H,3,5-8H2
InChIKeyBRCSIBAKLDAEDB-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 54.32
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 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane?
The IUPAC name of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane (CID 105410994) is 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane?
The canonical SMILES for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane is Fc1cc(F)cc(CC2(CBr)CC3CC3C2)c1.
What is the InChIKey of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane?
The InChIKey is BRCSIBAKLDAEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2/c15-8-14(6-10-3-11(10)7-14)5-9-1-12(16)4-13(17)2-9/h1-2,4,10-11H,3,5-8H2.
What are the key properties of 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane?
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane has a molecular weight of 301.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]bicyclo[3.1.0]hexane is sourced from PubChem (CID 105410994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).