[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane

C15H18BrClF2 — CID 65021044

IUPAC[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
SMILESFc1cc(C(Cl)C2CCCCCCC2)c(F)cc1Br
InChIInChI=1S/C15H18BrClF2/c16-12-9-13(18)11(8-14(12)19)15(17)10-6-4-2-1-3-5-7-10/h8-10,15H,1-7H2
InChIKeyKGWRNEBQRLDULL-UHFFFAOYSA-N
MW351.66 g/mol
LogP6.37
Rot. Bonds2

About [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane

[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane (PubChem CID 65021044) has the molecular formula C15H18BrClF2 and a molecular weight of 351.66 g/mol. Its IUPAC name is [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane.

Molecular Properties

Compound Name[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
PubChem CID65021044
Molecular FormulaC15H18BrClF2
Molecular Weight351.66 g/mol
Exact Mass350.02
IUPAC Name[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane
SMILESFc1cc(C(Cl)C2CCCCCCC2)c(F)cc1Br
InChIInChI=1S/C15H18BrClF2/c16-12-9-13(18)11(8-14(12)19)15(17)10-6-4-2-1-3-5-7-10/h8-10,15H,1-7H2
InChIKeyKGWRNEBQRLDULL-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.66
LogP ≤ 56.37
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'}

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Related Compounds

3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
CID 114826991
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
(4-bromo-5-chloro-2-fluorophenyl)-cycloheptylmethanamine
CID 105398660
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457690
1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
CID 106828571
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-(4-bromo-2,5-difluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154592

Frequently Asked Questions

What is the IUPAC name of [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane?
The IUPAC name of [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane (CID 65021044) is [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane.
What is the SMILES notation for [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane?
The canonical SMILES for [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane is Fc1cc(C(Cl)C2CCCCCCC2)c(F)cc1Br.
What is the InChIKey of [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane?
The InChIKey is KGWRNEBQRLDULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClF2/c16-12-9-13(18)11(8-14(12)19)15(17)10-6-4-2-1-3-5-7-10/h8-10,15H,1-7H2.
What are the key properties of [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane?
[(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane has a molecular weight of 351.66 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromo-2,5-difluorophenyl)-chloromethyl]cyclooctane is sourced from PubChem (CID 65021044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).