3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane

C11H20BrF3O — CID 64758105

IUPAC3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane
SMILESCCCCC(CC)COCC(Br)C(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-5-6-9(4-2)7-16-8-10(12)11(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyQWWVVRAODSJPEH-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.55
Rot. Bonds8

About 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane

3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane (PubChem CID 64758105) has the molecular formula C11H20BrF3O and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane.

Molecular Properties

Compound Name3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane
PubChem CID64758105
Molecular FormulaC11H20BrF3O
Molecular Weight305.18 g/mol
Exact Mass304.06
IUPAC Name3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane
SMILESCCCCC(CC)COCC(Br)C(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-5-6-9(4-2)7-16-8-10(12)11(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyQWWVVRAODSJPEH-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.55
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-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane?
The IUPAC name of 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane (CID 64758105) is 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane.
What is the SMILES notation for 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane?
The canonical SMILES for 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane is CCCCC(CC)COCC(Br)C(F)(F)F.
What is the InChIKey of 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane?
The InChIKey is QWWVVRAODSJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3O/c1-3-5-6-9(4-2)7-16-8-10(12)11(13,14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane?
3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane has a molecular weight of 305.18 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,3,3-trifluoropropoxy)methyl]heptane is sourced from PubChem (CID 64758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).