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

C15H19BrF2 — CID 114458717

IUPAC[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
SMILESFc1ccc(C(Br)CC2CCCCCC2)c(F)c1
InChIInChI=1S/C15H19BrF2/c16-14(9-11-5-3-1-2-4-6-11)13-8-7-12(17)10-15(13)18/h7-8,10-11,14H,1-6,9H2
InChIKeyPUYQONRDPXQJRQ-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.76
Rot. Bonds3

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

[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane (PubChem CID 114458717) has the molecular formula C15H19BrF2 and a molecular weight of 317.22 g/mol. Its IUPAC name is [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
PubChem CID114458717
Molecular FormulaC15H19BrF2
Molecular Weight317.22 g/mol
Exact Mass316.06
IUPAC Name[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
SMILESFc1ccc(C(Br)CC2CCCCCC2)c(F)c1
InChIInChI=1S/C15H19BrF2/c16-14(9-11-5-3-1-2-4-6-11)13-8-7-12(17)10-15(13)18/h7-8,10-11,14H,1-6,9H2
InChIKeyPUYQONRDPXQJRQ-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromo-2-cyclohexylethyl)-2,4-difluorobenzene
CID 63442452
1-(1-bromo-3-cyclohexylpropyl)-2,4-difluorobenzene
CID 63441829
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
3-cyclohexyl-1-(2,4-difluorophenyl)propan-1-ol
CID 61088667
2-cyclohexyl-2-(2,4-difluorophenyl)ethanamine
CID 80502991
4-(1-bromo-2-cyclopentylethyl)-1,2-difluorobenzene
CID 63439985
1-(2-bromo-3-cyclobutylpropyl)-2,4-difluorobenzene
CID 103166568
[1-(2-bromo-4-fluorophenyl)-2-cyclohexylethyl]hydrazine
CID 105296167
2-cyclopentyl-1-(2,5-difluorophenyl)ethanol
CID 61101489

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane?
The IUPAC name of [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane (CID 114458717) is [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane.
What is the SMILES notation for [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane?
The canonical SMILES for [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane is Fc1ccc(C(Br)CC2CCCCCC2)c(F)c1.
What is the InChIKey of [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane?
The InChIKey is PUYQONRDPXQJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2/c16-14(9-11-5-3-1-2-4-6-11)13-8-7-12(17)10-15(13)18/h7-8,10-11,14H,1-6,9H2.
What are the key properties of [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane?
[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane has a molecular weight of 317.22 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane is sourced from PubChem (CID 114458717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).