2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one

C26H25BrF6O2 — CID 87554365

IUPAC2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1C(Br)CCCC1c1cccc(C(F)(F)F)c1.O=C1CCCCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3O.C13H13F3O/c14-11-6-2-5-10(12(11)18)8-3-1-4-9(7-8)13(15,16)17;14-13(15,16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)17/h1,3-4,7,10-11H,2,5-6H2;3-5,8,11H,1-2,6-7H2
InChIKeyKNDADUVWQYGWOZ-UHFFFAOYSA-N
MW563.38 g/mol
LogP8.24
Rot. Bonds2

About 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one

2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 87554365) has the molecular formula C26H25BrF6O2 and a molecular weight of 563.38 g/mol. Its IUPAC name is 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID87554365
Molecular FormulaC26H25BrF6O2
Molecular Weight563.38 g/mol
Exact Mass562.09
IUPAC Name2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESO=C1C(Br)CCCC1c1cccc(C(F)(F)F)c1.O=C1CCCCC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12BrF3O.C13H13F3O/c14-11-6-2-5-10(12(11)18)8-3-1-4-9(7-8)13(15,16)17;14-13(15,16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)17/h1,3-4,7,10-11H,2,5-6H2;3-5,8,11H,1-2,6-7H2
InChIKeyKNDADUVWQYGWOZ-UHFFFAOYSA-N
XLogP8.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 87554365) is 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one is O=C1C(Br)CCCC1c1cccc(C(F)(F)F)c1.O=C1CCCCC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is KNDADUVWQYGWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3O.C13H13F3O/c14-11-6-2-5-10(12(11)18)8-3-1-4-9(7-8)13(15,16)17;14-13(15,16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)17/h1,3-4,7,10-11H,2,5-6H2;3-5,8,11H,1-2,6-7H2.
What are the key properties of 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one?
2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 563.38 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 87554365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).