4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene

C13H14BrF3OS — CID 156543331

IUPAC4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene
SMILESCC1CC(CS(=O)c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3OS/c1-8-4-9(5-8)7-19(18)12-6-10(14)2-3-11(12)13(15,16)17/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyUGJPPBPNQUVMBR-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.62
Rot. Bonds3

About 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene

4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene (PubChem CID 156543331) has the molecular formula C13H14BrF3OS and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene
PubChem CID156543331
Molecular FormulaC13H14BrF3OS
Molecular Weight355.22 g/mol
Exact Mass353.99
IUPAC Name4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene
SMILESCC1CC(CS(=O)c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H14BrF3OS/c1-8-4-9(5-8)7-19(18)12-6-10(14)2-3-11(12)13(15,16)17/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyUGJPPBPNQUVMBR-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene (CID 156543331) is 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene is CC1CC(CS(=O)c2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene?
The InChIKey is UGJPPBPNQUVMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3OS/c1-8-4-9(5-8)7-19(18)12-6-10(14)2-3-11(12)13(15,16)17/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene?
4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene has a molecular weight of 355.22 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methylcyclobutyl)methylsulfinyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 156543331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).