1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene

C17H24BrCl — CID 63459699

IUPAC1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrCl/c1-17(2,3)14-7-8-16(19)13(11-14)9-12-5-4-6-15(18)10-12/h4-6,10,13-14,16H,7-9,11H2,1-3H3
InChIKeyGDORTIDSJHWUBR-UHFFFAOYSA-N
MW343.74 g/mol
LogP6.06
Rot. Bonds2

About 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene

1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene (PubChem CID 63459699) has the molecular formula C17H24BrCl and a molecular weight of 343.74 g/mol. Its IUPAC name is 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
PubChem CID63459699
Molecular FormulaC17H24BrCl
Molecular Weight343.74 g/mol
Exact Mass342.07
IUPAC Name1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrCl/c1-17(2,3)14-7-8-16(19)13(11-14)9-12-5-4-6-15(18)10-12/h4-6,10,13-14,16H,7-9,11H2,1-3H3
InChIKeyGDORTIDSJHWUBR-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.74
LogP ≤ 56.06
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-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
CID 63459518
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-3,5-difluorobenzene
CID 105407750
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-chloro-2-fluorobenzene
CID 114857917
1-[4-tert-butyl-2-[(3-chlorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 81025461
2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-ol
CID 55193773
[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009868
4-tert-butyl-2-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 63401443
N-[[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 81035109
2-[(3-bromo-4-fluorophenyl)methyl]-4-tert-butylcyclohexan-1-ol
CID 63461071
1-[(2-bromo-5-tert-butylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 63473186

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The IUPAC name of 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene (CID 63459699) is 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene.
What is the SMILES notation for 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The canonical SMILES for 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene is CC(C)(C)C1CCC(Cl)C(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The InChIKey is GDORTIDSJHWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrCl/c1-17(2,3)14-7-8-16(19)13(11-14)9-12-5-4-6-15(18)10-12/h4-6,10,13-14,16H,7-9,11H2,1-3H3.
What are the key properties of 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene has a molecular weight of 343.74 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene is sourced from PubChem (CID 63459699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).