2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one

C17H23BrO — CID 55186721

IUPAC2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2ccccc2Br)C1
InChIInChI=1S/C17H23BrO/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14H,8-11H2,1-3H3
InChIKeyMBWVGWHDQNRYAT-UHFFFAOYSA-N
MW323.27 g/mol
LogP5.02
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one

2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one (PubChem CID 55186721) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
PubChem CID55186721
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2ccccc2Br)C1
InChIInChI=1S/C17H23BrO/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14H,8-11H2,1-3H3
InChIKeyMBWVGWHDQNRYAT-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one (CID 55186721) is 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Cc2ccccc2Br)C1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The InChIKey is MBWVGWHDQNRYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14H,8-11H2,1-3H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one has a molecular weight of 323.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 55186721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).