1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene

C13H15Br2F — CID 79709732

IUPAC1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC2CCCCC2Br)c1
InChIInChI=1S/C13H15Br2F/c14-11-6-9(7-12(16)8-11)5-10-3-1-2-4-13(10)15/h6-8,10,13H,1-5H2
InChIKeyILSXWJDQKHYWFH-UHFFFAOYSA-N
MW350.07 g/mol
LogP5.08
Rot. Bonds2

About 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene

1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene (PubChem CID 79709732) has the molecular formula C13H15Br2F and a molecular weight of 350.07 g/mol. Its IUPAC name is 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
PubChem CID79709732
Molecular FormulaC13H15Br2F
Molecular Weight350.07 g/mol
Exact Mass347.95
IUPAC Name1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC2CCCCC2Br)c1
InChIInChI=1S/C13H15Br2F/c14-11-6-9(7-12(16)8-11)5-10-3-1-2-4-13(10)15/h6-8,10,13H,1-5H2
InChIKeyILSXWJDQKHYWFH-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.07
LogP ≤ 55.08
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-bromo-2-[(3,5-difluorophenyl)methyl]cycloheptane
CID 105407761
N-[[2-[(3-bromo-5-fluorophenyl)methyl]cyclobutyl]methyl]cyclopropanamine
CID 81017852
3-[(3-bromo-5-fluorophenyl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 79711062
2-[(3-bromo-5-fluorophenyl)methyl]cyclopentan-1-one
CID 79702835
[2-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009547
2-[(2-bromocyclohexyl)methyl]-1,4-difluorobenzene
CID 63472389
1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
CID 79709081
1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene
CID 79701580
[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011754
[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
CID 81011817
1-[2-(aminomethyl)cyclohexyl]-2-(3-bromo-5-fluorophenyl)ethanone
CID 116584544
1-bromo-3-(3-bromo-2-cyclopentylpropyl)-5-fluorobenzene
CID 112570523

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene (CID 79709732) is 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene is Fc1cc(Br)cc(CC2CCCCC2Br)c1.
What is the InChIKey of 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene?
The InChIKey is ILSXWJDQKHYWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2F/c14-11-6-9(7-12(16)8-11)5-10-3-1-2-4-13(10)15/h6-8,10,13H,1-5H2.
What are the key properties of 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene?
1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene has a molecular weight of 350.07 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 79709732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).