1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone

C16H13ClF6N2O3S — CID 157307539

IUPAC1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone
SMILESCC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C16H13ClF6N2O3S/c1-9(6-15(18,19)20)25-8-24-13(14(25)17)11(26)7-29(27,28)12-5-3-2-4-10(12)16(21,22)23/h2-5,8-9H,6-7H2,1H3
InChIKeyBCQUQLNSSSUCOT-UHFFFAOYSA-N
MW462.80 g/mol
LogP4.73
Rot. Bonds6

About 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone

1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone (PubChem CID 157307539) has the molecular formula C16H13ClF6N2O3S and a molecular weight of 462.80 g/mol. Its IUPAC name is 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone.

Molecular Properties

Compound Name1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone
PubChem CID157307539
Molecular FormulaC16H13ClF6N2O3S
Molecular Weight462.80 g/mol
Exact Mass462.02
IUPAC Name1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone
SMILESCC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccccc2C(F)(F)F)c1Cl
InChIInChI=1S/C16H13ClF6N2O3S/c1-9(6-15(18,19)20)25-8-24-13(14(25)17)11(26)7-29(27,28)12-5-3-2-4-10(12)16(21,22)23/h2-5,8-9H,6-7H2,1H3
InChIKeyBCQUQLNSSSUCOT-UHFFFAOYSA-N
XLogP4.73
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone?
The IUPAC name of 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone (CID 157307539) is 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone.
What is the SMILES notation for 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone?
The canonical SMILES for 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone is CC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccccc2C(F)(F)F)c1Cl.
What is the InChIKey of 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone?
The InChIKey is BCQUQLNSSSUCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF6N2O3S/c1-9(6-15(18,19)20)25-8-24-13(14(25)17)11(26)7-29(27,28)12-5-3-2-4-10(12)16(21,22)23/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone?
1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone has a molecular weight of 462.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]-2-[2-(trifluoromethyl)phenyl]sulfonylethanone is sourced from PubChem (CID 157307539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).