6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C16H12BrF3N2O3S — CID 4687630

IUPAC6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(Br)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24)
InChIKeyCELBTHLFXVNITK-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.61
Rot. Bonds3

About 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4687630) has the molecular formula C16H12BrF3N2O3S and a molecular weight of 449.25 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4687630
Molecular FormulaC16H12BrF3N2O3S
Molecular Weight449.25 g/mol
Exact Mass447.97
IUPAC Name6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(Br)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24)
InChIKeyCELBTHLFXVNITK-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4687630) is 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(Br)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is CELBTHLFXVNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3S/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(25,16(18,19)20)22-14(24)21-12/h1-7,11-12,25H,(H2,21,22,24).
What are the key properties of 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 449.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4687630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).