(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane

C8H14BrF3 — CID 129359674

IUPAC(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane
SMILESCC(C)C[C@H](CBr)CC(F)(F)F
InChIInChI=1S/C8H14BrF3/c1-6(2)3-7(5-9)4-8(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyQIPQAYNVRBXREH-ZETCQYMHSA-N
MW247.10 g/mol
LogP4.00
Rot. Bonds4

About (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane

(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane (PubChem CID 129359674) has the molecular formula C8H14BrF3 and a molecular weight of 247.10 g/mol. Its IUPAC name is (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane.

Molecular Properties

Compound Name(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane
PubChem CID129359674
Molecular FormulaC8H14BrF3
Molecular Weight247.10 g/mol
Exact Mass246.02
IUPAC Name(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane
SMILESCC(C)C[C@H](CBr)CC(F)(F)F
InChIInChI=1S/C8H14BrF3/c1-6(2)3-7(5-9)4-8(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyQIPQAYNVRBXREH-ZETCQYMHSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane?
The IUPAC name of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane (CID 129359674) is (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane.
What is the SMILES notation for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane?
The canonical SMILES for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane is CC(C)C[C@H](CBr)CC(F)(F)F.
What is the InChIKey of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane?
The InChIKey is QIPQAYNVRBXREH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14BrF3/c1-6(2)3-7(5-9)4-8(10,11)12/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane?
(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane has a molecular weight of 247.10 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane is sourced from PubChem (CID 129359674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).