1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane

C9H13BrF6O — CID 102722043

IUPAC1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane
SMILESCCCC(CBr)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13BrF6O/c1-2-3-6(4-10)5-17-7(8(11,12)13)9(14,15)16/h6-7H,2-5H2,1H3
InChIKeyRNKTXGPELDYWGE-UHFFFAOYSA-N
MW331.09 g/mol
LogP4.31
Rot. Bonds6

About 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane

1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane (PubChem CID 102722043) has the molecular formula C9H13BrF6O and a molecular weight of 331.09 g/mol. Its IUPAC name is 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane.

Molecular Properties

Compound Name1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane
PubChem CID102722043
Molecular FormulaC9H13BrF6O
Molecular Weight331.09 g/mol
Exact Mass330.01
IUPAC Name1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane
SMILESCCCC(CBr)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13BrF6O/c1-2-3-6(4-10)5-17-7(8(11,12)13)9(14,15)16/h6-7H,2-5H2,1H3
InChIKeyRNKTXGPELDYWGE-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 54.31
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane?
The IUPAC name of 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane (CID 102722043) is 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane.
What is the SMILES notation for 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane?
The canonical SMILES for 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane is CCCC(CBr)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane?
The InChIKey is RNKTXGPELDYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF6O/c1-2-3-6(4-10)5-17-7(8(11,12)13)9(14,15)16/h6-7H,2-5H2,1H3.
What are the key properties of 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane?
1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane has a molecular weight of 331.09 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pentane is sourced from PubChem (CID 102722043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).