(4-bromocyclohexyl)-(4-bromophenyl)methanone

C13H14Br2O — CID 58764697

IUPAC(4-bromocyclohexyl)-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CCC(Br)CC1
InChIInChI=1S/C13H14Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-2,5-6,10,12H,3-4,7-8H2
InChIKeyNQVKDEDPPYXJIV-UHFFFAOYSA-N
MW346.06 g/mol
LogP4.59
Rot. Bonds2

About (4-bromocyclohexyl)-(4-bromophenyl)methanone

(4-bromocyclohexyl)-(4-bromophenyl)methanone (PubChem CID 58764697) has the molecular formula C13H14Br2O and a molecular weight of 346.06 g/mol. Its IUPAC name is (4-bromocyclohexyl)-(4-bromophenyl)methanone.

Molecular Properties

Compound Name(4-bromocyclohexyl)-(4-bromophenyl)methanone
PubChem CID58764697
Molecular FormulaC13H14Br2O
Molecular Weight346.06 g/mol
Exact Mass343.94
IUPAC Name(4-bromocyclohexyl)-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CCC(Br)CC1
InChIInChI=1S/C13H14Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-2,5-6,10,12H,3-4,7-8H2
InChIKeyNQVKDEDPPYXJIV-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.06
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromocyclohexyl)-(4-bromophenyl)methanone?
The IUPAC name of (4-bromocyclohexyl)-(4-bromophenyl)methanone (CID 58764697) is (4-bromocyclohexyl)-(4-bromophenyl)methanone.
What is the SMILES notation for (4-bromocyclohexyl)-(4-bromophenyl)methanone?
The canonical SMILES for (4-bromocyclohexyl)-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)C1CCC(Br)CC1.
What is the InChIKey of (4-bromocyclohexyl)-(4-bromophenyl)methanone?
The InChIKey is NQVKDEDPPYXJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-2,5-6,10,12H,3-4,7-8H2.
What are the key properties of (4-bromocyclohexyl)-(4-bromophenyl)methanone?
(4-bromocyclohexyl)-(4-bromophenyl)methanone has a molecular weight of 346.06 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromocyclohexyl)-(4-bromophenyl)methanone is sourced from PubChem (CID 58764697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).