[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane

C11H17Br2F3S — CID 116628075

IUPAC[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane
SMILESFC(F)(F)SCCC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C11H17Br2F3S/c12-7-10(8-13,9-3-1-2-4-9)5-6-17-11(14,15)16/h9H,1-8H2
InChIKeyXNIARJJNSNOFRW-UHFFFAOYSA-N
MW398.13 g/mol
LogP5.60
Rot. Bonds6

About [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane

[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane (PubChem CID 116628075) has the molecular formula C11H17Br2F3S and a molecular weight of 398.13 g/mol. Its IUPAC name is [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane.

Molecular Properties

Compound Name[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane
PubChem CID116628075
Molecular FormulaC11H17Br2F3S
Molecular Weight398.13 g/mol
Exact Mass395.94
IUPAC Name[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane
SMILESFC(F)(F)SCCC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C11H17Br2F3S/c12-7-10(8-13,9-3-1-2-4-9)5-6-17-11(14,15)16/h9H,1-8H2
InChIKeyXNIARJJNSNOFRW-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.13
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane?
The IUPAC name of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane (CID 116628075) is [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane.
What is the SMILES notation for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane?
The canonical SMILES for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane is FC(F)(F)SCCC(CBr)(CBr)C1CCCC1.
What is the InChIKey of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane?
The InChIKey is XNIARJJNSNOFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2F3S/c12-7-10(8-13,9-3-1-2-4-9)5-6-17-11(14,15)16/h9H,1-8H2.
What are the key properties of [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane?
[1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane has a molecular weight of 398.13 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(bromomethyl)-4-(trifluoromethylsulfanyl)butan-2-yl]cyclopentane is sourced from PubChem (CID 116628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).