1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane

C9H16BrF3O — CID 66276319

IUPAC1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane
SMILESCCCC(CBr)COC(C)C(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-3-4-8(5-10)6-14-7(2)9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQRUSZAQCLDFIMN-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.77
Rot. Bonds6

About 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane

1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane (PubChem CID 66276319) has the molecular formula C9H16BrF3O and a molecular weight of 277.12 g/mol. Its IUPAC name is 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane.

Molecular Properties

Compound Name1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane
PubChem CID66276319
Molecular FormulaC9H16BrF3O
Molecular Weight277.12 g/mol
Exact Mass276.03
IUPAC Name1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane
SMILESCCCC(CBr)COC(C)C(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-3-4-8(5-10)6-14-7(2)9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQRUSZAQCLDFIMN-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.77
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-trifluoropropan-2-yloxymethyl)pentane?
The IUPAC name of 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane (CID 66276319) is 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane.
What is the SMILES notation for 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane?
The canonical SMILES for 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane is CCCC(CBr)COC(C)C(F)(F)F.
What is the InChIKey of 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane?
The InChIKey is QRUSZAQCLDFIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O/c1-3-4-8(5-10)6-14-7(2)9(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane?
1-bromo-2-(1,1,1-trifluoropropan-2-yloxymethyl)pentane has a molecular weight of 277.12 g/mol, XLogP of 3.77, 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-trifluoropropan-2-yloxymethyl)pentane is sourced from PubChem (CID 66276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).