[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane

C15H18Br2F2 — CID 114458768

IUPAC[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
SMILESFc1cc(C(Br)CC2CCCCCC2)c(F)cc1Br
InChIInChI=1S/C15H18Br2F2/c16-12(7-10-5-3-1-2-4-6-10)11-8-15(19)13(17)9-14(11)18/h8-10,12H,1-7H2
InChIKeyBGGXXRQZOSGYDZ-UHFFFAOYSA-N
MW396.11 g/mol
LogP6.52
Rot. Bonds3

About [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane

[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane (PubChem CID 114458768) has the molecular formula C15H18Br2F2 and a molecular weight of 396.11 g/mol. Its IUPAC name is [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
PubChem CID114458768
Molecular FormulaC15H18Br2F2
Molecular Weight396.11 g/mol
Exact Mass393.97
IUPAC Name[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
SMILESFc1cc(C(Br)CC2CCCCCC2)c(F)cc1Br
InChIInChI=1S/C15H18Br2F2/c16-12(7-10-5-3-1-2-4-6-10)11-8-15(19)13(17)9-14(11)18/h8-10,12H,1-7H2
InChIKeyBGGXXRQZOSGYDZ-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.11
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
1-(1-bromo-2-cyclohexylethyl)-2,4-difluorobenzene
CID 63442452
[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
CID 114458717
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2-chloro-5-fluorobenzene
CID 103166063
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457690
1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
CID 103165899
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
CID 65021044
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
4-(1-bromo-2-cyclopentylethyl)-1,2-difluorobenzene
CID 63439985

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane?
The IUPAC name of [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane (CID 114458768) is [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane.
What is the SMILES notation for [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane?
The canonical SMILES for [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane is Fc1cc(C(Br)CC2CCCCCC2)c(F)cc1Br.
What is the InChIKey of [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane?
The InChIKey is BGGXXRQZOSGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2F2/c16-12(7-10-5-3-1-2-4-6-10)11-8-15(19)13(17)9-14(11)18/h8-10,12H,1-7H2.
What are the key properties of [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane?
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane has a molecular weight of 396.11 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane is sourced from PubChem (CID 114458768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).