1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane

C7H8BrF7O — CID 53428088

IUPAC1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(F)(OCCCCBr)C(F)(F)F
InChIInChI=1S/C7H8BrF7O/c8-3-1-2-4-16-5(9,6(10,11)12)7(13,14)15/h1-4H2
InChIKeyGELXZLDTAYMMSK-UHFFFAOYSA-N
MW321.03 g/mol
LogP3.97
Rot. Bonds5

About 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane

1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane (PubChem CID 53428088) has the molecular formula C7H8BrF7O and a molecular weight of 321.03 g/mol. Its IUPAC name is 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane.

Molecular Properties

Compound Name1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
PubChem CID53428088
Molecular FormulaC7H8BrF7O
Molecular Weight321.03 g/mol
Exact Mass319.96
IUPAC Name1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(F)(OCCCCBr)C(F)(F)F
InChIInChI=1S/C7H8BrF7O/c8-3-1-2-4-16-5(9,6(10,11)12)7(13,14)15/h1-4H2
InChIKeyGELXZLDTAYMMSK-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.03
LogP ≤ 53.97
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 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane 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 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The IUPAC name of 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane (CID 53428088) is 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane.
What is the SMILES notation for 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The canonical SMILES for 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane is FC(F)(F)C(F)(OCCCCBr)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The InChIKey is GELXZLDTAYMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF7O/c8-3-1-2-4-16-5(9,6(10,11)12)7(13,14)15/h1-4H2.
What are the key properties of 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane has a molecular weight of 321.03 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane is sourced from PubChem (CID 53428088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).