4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane

C13H24BrF3O — CID 82789440

IUPAC4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCCCC(F)(F)F
InChIInChI=1S/C13H24BrF3O/c1-3-6-12(10-14,7-4-2)11-18-9-5-8-13(15,16)17/h3-11H2,1-2H3
InChIKeyWTRMGKRVQUEUAV-UHFFFAOYSA-N
MW333.23 g/mol
LogP5.33
Rot. Bonds10

About 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane

4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane (PubChem CID 82789440) has the molecular formula C13H24BrF3O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane
PubChem CID82789440
Molecular FormulaC13H24BrF3O
Molecular Weight333.23 g/mol
Exact Mass332.10
IUPAC Name4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCCCC(F)(F)F
InChIInChI=1S/C13H24BrF3O/c1-3-6-12(10-14,7-4-2)11-18-9-5-8-13(15,16)17/h3-11H2,1-2H3
InChIKeyWTRMGKRVQUEUAV-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane (CID 82789440) is 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane is CCCC(CBr)(CCC)COCCCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane?
The InChIKey is WTRMGKRVQUEUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrF3O/c1-3-6-12(10-14,7-4-2)11-18-9-5-8-13(15,16)17/h3-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane?
4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane has a molecular weight of 333.23 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(4,4,4-trifluorobutoxymethyl)heptane is sourced from PubChem (CID 82789440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).