1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone

C18H10BrF3OS — CID 100981810

IUPAC1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Br)c2ccccc2c1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H10BrF3OS/c19-15-10-14(17(23)18(20,21)22)16(13-9-5-4-8-12(13)15)24-11-6-2-1-3-7-11/h1-10H
InChIKeyIVVWJUYHZBHQPO-UHFFFAOYSA-N
MW411.24 g/mol
LogP6.50
Rot. Bonds3

About 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone

1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone (PubChem CID 100981810) has the molecular formula C18H10BrF3OS and a molecular weight of 411.24 g/mol. Its IUPAC name is 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone
PubChem CID100981810
Molecular FormulaC18H10BrF3OS
Molecular Weight411.24 g/mol
Exact Mass409.96
IUPAC Name1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Br)c2ccccc2c1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H10BrF3OS/c19-15-10-14(17(23)18(20,21)22)16(13-9-5-4-8-12(13)15)24-11-6-2-1-3-7-11/h1-10H
InChIKeyIVVWJUYHZBHQPO-UHFFFAOYSA-N
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone (CID 100981810) is 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone is O=C(c1cc(Br)c2ccccc2c1Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is IVVWJUYHZBHQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF3OS/c19-15-10-14(17(23)18(20,21)22)16(13-9-5-4-8-12(13)15)24-11-6-2-1-3-7-11/h1-10H.
What are the key properties of 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone?
1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 411.24 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-phenylsulfanylnaphthalen-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 100981810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).