2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene

C17H23BrF2 — CID 63470899

IUPAC2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C17H23BrF2/c1-17(2,3)13-4-6-15(18)11(9-13)8-12-10-14(19)5-7-16(12)20/h5,7,10-11,13,15H,4,6,8-9H2,1-3H3
InChIKeyOKOGBMZNDNPHPO-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.73
Rot. Bonds2

About 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene

2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene (PubChem CID 63470899) has the molecular formula C17H23BrF2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
PubChem CID63470899
Molecular FormulaC17H23BrF2
Molecular Weight345.27 g/mol
Exact Mass344.10
IUPAC Name2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
SMILESCC(C)(C)C1CCC(Br)C(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C17H23BrF2/c1-17(2,3)13-4-6-15(18)11(9-13)8-12-10-14(19)5-7-16(12)20/h5,7,10-11,13,15H,4,6,8-9H2,1-3H3
InChIKeyOKOGBMZNDNPHPO-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.73
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

2-[(2-bromocyclohexyl)methyl]-1,4-difluorobenzene
CID 63472389
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186
2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene
CID 102619694
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
CID 114857917
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
3-[(2,5-difluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 64910057
2-[(3-bromo-4-fluorophenyl)methyl]-4-tert-butylcyclohexan-1-ol
CID 63461071
4-tert-butyl-2-[(4-fluorophenyl)methyl]cyclohexan-1-ol
CID 63461998
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-4-nitrobenzene
CID 63471669
2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
CID 63470892
[4-tert-butyl-2-(2,4-difluorophenyl)cyclohexyl]methanamine
CID 81012914
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene?
The IUPAC name of 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene (CID 63470899) is 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene is CC(C)(C)C1CCC(Br)C(Cc2cc(F)ccc2F)C1.
What is the InChIKey of 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene?
The InChIKey is OKOGBMZNDNPHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF2/c1-17(2,3)13-4-6-15(18)11(9-13)8-12-10-14(19)5-7-16(12)20/h5,7,10-11,13,15H,4,6,8-9H2,1-3H3.
What are the key properties of 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene?
2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene has a molecular weight of 345.27 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene is sourced from PubChem (CID 63470899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).