3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane

C11H20BrF3S — CID 116627959

IUPAC3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane
SMILESCCCCC(CC)(CBr)CCSC(F)(F)F
InChIInChI=1S/C11H20BrF3S/c1-3-5-6-10(4-2,9-12)7-8-16-11(13,14)15/h3-9H2,1-2H3
InChIKeyKCEKDIKGFOYRNF-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.61
Rot. Bonds8

About 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane

3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane (PubChem CID 116627959) has the molecular formula C11H20BrF3S and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane.

Molecular Properties

Compound Name3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane
PubChem CID116627959
Molecular FormulaC11H20BrF3S
Molecular Weight321.25 g/mol
Exact Mass320.04
IUPAC Name3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane
SMILESCCCCC(CC)(CBr)CCSC(F)(F)F
InChIInChI=1S/C11H20BrF3S/c1-3-5-6-10(4-2,9-12)7-8-16-11(13,14)15/h3-9H2,1-2H3
InChIKeyKCEKDIKGFOYRNF-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.61
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 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane?
The IUPAC name of 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane (CID 116627959) is 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane.
What is the SMILES notation for 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane?
The canonical SMILES for 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane is CCCCC(CC)(CBr)CCSC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane?
The InChIKey is KCEKDIKGFOYRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3S/c1-3-5-6-10(4-2,9-12)7-8-16-11(13,14)15/h3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane?
3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane has a molecular weight of 321.25 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-ethyl-1-(trifluoromethylsulfanyl)heptane is sourced from PubChem (CID 116627959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).