2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

C20H17BrF3NO2S — CID 71109735

IUPAC2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESO=C1CC(CCSc2ccc(C(F)(F)F)cn2)CC(O)=C1c1ccccc1Br
InChIInChI=1S/C20H17BrF3NO2S/c21-15-4-2-1-3-14(15)19-16(26)9-12(10-17(19)27)7-8-28-18-6-5-13(11-25-18)20(22,23)24/h1-6,11-12,26H,7-10H2
InChIKeyGXDRMWYWWSPXCZ-UHFFFAOYSA-N
MW472.33 g/mol
LogP6.29
Rot. Bonds5

About 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one

2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (PubChem CID 71109735) has the molecular formula C20H17BrF3NO2S and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
PubChem CID71109735
Molecular FormulaC20H17BrF3NO2S
Molecular Weight472.33 g/mol
Exact Mass471.01
IUPAC Name2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
SMILESO=C1CC(CCSc2ccc(C(F)(F)F)cn2)CC(O)=C1c1ccccc1Br
InChIInChI=1S/C20H17BrF3NO2S/c21-15-4-2-1-3-14(15)19-16(26)9-12(10-17(19)27)7-8-28-18-6-5-13(11-25-18)20(22,23)24/h1-6,11-12,26H,7-10H2
InChIKeyGXDRMWYWWSPXCZ-UHFFFAOYSA-N
XLogP6.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one (CID 71109735) is 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is O=C1CC(CCSc2ccc(C(F)(F)F)cn2)CC(O)=C1c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
The InChIKey is GXDRMWYWWSPXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO2S/c21-15-4-2-1-3-14(15)19-16(26)9-12(10-17(19)27)7-8-28-18-6-5-13(11-25-18)20(22,23)24/h1-6,11-12,26H,7-10H2.
What are the key properties of 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one?
2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one has a molecular weight of 472.33 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-hydroxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).