3-(Bromomethyl)-1,1,1-trifluoropentane

C6H10BrF3 — CID 121208211

IUPAC3-(bromomethyl)-1,1,1-trifluoropentane
SMILESCCC(CC(F)(F)F)CBr
InChIInChI=1S/C6H10BrF3/c1-2-5(4-7)3-6(8,9)10/h5H,2-4H2,1H3
InChIKeyKTLFCSMILQMXSX-UHFFFAOYSA-N
MW219.04 g/mol
LogP3.60
Rot. Bonds3

About 3-(Bromomethyl)-1,1,1-trifluoropentane

3-(Bromomethyl)-1,1,1-trifluoropentane (PubChem CID 121208211) has the molecular formula C6H10BrF3 and a molecular weight of 219.04 g/mol. Its IUPAC name is 3-(bromomethyl)-1,1,1-trifluoropentane.

Molecular Properties

Compound Name3-(Bromomethyl)-1,1,1-trifluoropentane
PubChem CID121208211
Molecular FormulaC6H10BrF3
Molecular Weight219.04 g/mol
Exact Mass217.99
IUPAC Name3-(bromomethyl)-1,1,1-trifluoropentane
SMILESCCC(CC(F)(F)F)CBr
InChIInChI=1S/C6H10BrF3/c1-2-5(4-7)3-6(8,9)10/h5H,2-4H2,1H3
InChIKeyKTLFCSMILQMXSX-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity89

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1,1,1-trifluoropentane?
The IUPAC name of 3-(Bromomethyl)-1,1,1-trifluoropentane (CID 121208211) is 3-(bromomethyl)-1,1,1-trifluoropentane.
What is the SMILES notation for 3-(Bromomethyl)-1,1,1-trifluoropentane?
The canonical SMILES for 3-(Bromomethyl)-1,1,1-trifluoropentane is CCC(CC(F)(F)F)CBr.
What is the InChIKey of 3-(Bromomethyl)-1,1,1-trifluoropentane?
The InChIKey is KTLFCSMILQMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3/c1-2-5(4-7)3-6(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 3-(Bromomethyl)-1,1,1-trifluoropentane?
3-(Bromomethyl)-1,1,1-trifluoropentane has a molecular weight of 219.04 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Bromomethyl)-1,1,1-trifluoropentane is sourced from PubChem (CID 121208211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).