1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane

C14H17BrF2 — CID 105407761

IUPAC1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane
SMILESFc1cc(F)cc(CC2CCCCCC2Br)c1
InChIInChI=1S/C14H17BrF2/c15-14-5-3-1-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h7-9,11,14H,1-6H2
InChIKeyFUPVHHRUCTXWML-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.85
Rot. Bonds2

About 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane

1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane (PubChem CID 105407761) has the molecular formula C14H17BrF2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane
PubChem CID105407761
Molecular FormulaC14H17BrF2
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane
SMILESFc1cc(F)cc(CC2CCCCCC2Br)c1
InChIInChI=1S/C14H17BrF2/c15-14-5-3-1-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h7-9,11,14H,1-6H2
InChIKeyFUPVHHRUCTXWML-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane 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-2-[(3,5-difluorophenyl)methyl]cycloheptane?
The IUPAC name of 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane (CID 105407761) is 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane?
The canonical SMILES for 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane is Fc1cc(F)cc(CC2CCCCCC2Br)c1.
What is the InChIKey of 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane?
The InChIKey is FUPVHHRUCTXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2/c15-14-5-3-1-2-4-11(14)6-10-7-12(16)9-13(17)8-10/h7-9,11,14H,1-6H2.
What are the key properties of 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane?
1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane has a molecular weight of 303.19 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane is sourced from PubChem (CID 105407761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).