4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane

C11H21BrF2O — CID 82003850

IUPAC4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCC(F)F
InChIInChI=1S/C11H21BrF2O/c1-3-5-11(8-12,6-4-2)9-15-7-10(13)14/h10H,3-9H2,1-2H3
InChIKeyTXJNPIFJHGOUEE-UHFFFAOYSA-N
MW287.19 g/mol
LogP4.25
Rot. Bonds9

About 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane

4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane (PubChem CID 82003850) has the molecular formula C11H21BrF2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane
PubChem CID82003850
Molecular FormulaC11H21BrF2O
Molecular Weight287.19 g/mol
Exact Mass286.07
IUPAC Name4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCC(F)F
InChIInChI=1S/C11H21BrF2O/c1-3-5-11(8-12,6-4-2)9-15-7-10(13)14/h10H,3-9H2,1-2H3
InChIKeyTXJNPIFJHGOUEE-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 54.25
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 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane (CID 82003850) is 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane is CCCC(CBr)(CCC)COCC(F)F.
What is the InChIKey of 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane?
The InChIKey is TXJNPIFJHGOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrF2O/c1-3-5-11(8-12,6-4-2)9-15-7-10(13)14/h10H,3-9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane?
4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane has a molecular weight of 287.19 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2,2-difluoroethoxymethyl)heptane is sourced from PubChem (CID 82003850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).