3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one

C15H14BrF3O2 — CID 122573534

IUPAC3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccc(Br)cc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H14BrF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1
InChIKeyWFEGEBBDMKTKLX-CQSZACIVSA-N
MW363.17 g/mol
LogP4.27
Rot. Bonds3

About 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one

3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one (PubChem CID 122573534) has the molecular formula C15H14BrF3O2 and a molecular weight of 363.17 g/mol. Its IUPAC name is 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
PubChem CID122573534
Molecular FormulaC15H14BrF3O2
Molecular Weight363.17 g/mol
Exact Mass362.01
IUPAC Name3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C[C@@](O)(c2ccc(Br)cc2)C(F)(F)F)CCC1
InChIInChI=1S/C15H14BrF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1
InChIKeyWFEGEBBDMKTKLX-CQSZACIVSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one (CID 122573534) is 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one is O=C1C=C(C[C@@](O)(c2ccc(Br)cc2)C(F)(F)F)CCC1.
What is the InChIKey of 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
The InChIKey is WFEGEBBDMKTKLX-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14BrF3O2/c16-12-6-4-11(5-7-12)14(21,15(17,18)19)9-10-2-1-3-13(20)8-10/h4-8,21H,1-3,9H2/t14-/m1/s1.
What are the key properties of 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one?
3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one has a molecular weight of 363.17 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(4-bromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]cyclohex-2-en-1-one is sourced from PubChem (CID 122573534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).