(3-bromo-3,3-difluoropropyl)azanium

C3H7BrF2N+ — CID 7019589

IUPAC(3-bromo-3,3-difluoropropyl)azanium
SMILES[NH3+]CCC(F)(F)Br
InChIInChI=1S/C3H6BrF2N/c4-3(5,6)1-2-7/h1-2,7H2/p+1
InChIKeyLTBZTJKJSRHMLW-UHFFFAOYSA-O
MW175.00 g/mol
LogP0.61
Rot. Bonds2

About (3-bromo-3,3-difluoropropyl)azanium

(3-bromo-3,3-difluoropropyl)azanium (PubChem CID 7019589) has the molecular formula C3H7BrF2N+ and a molecular weight of 175.00 g/mol. Its IUPAC name is (3-bromo-3,3-difluoropropyl)azanium.

Molecular Properties

Compound Name(3-bromo-3,3-difluoropropyl)azanium
PubChem CID7019589
Molecular FormulaC3H7BrF2N+
Molecular Weight175.00 g/mol
Exact Mass173.97
IUPAC Name(3-bromo-3,3-difluoropropyl)azanium
SMILES[NH3+]CCC(F)(F)Br
InChIInChI=1S/C3H6BrF2N/c4-3(5,6)1-2-7/h1-2,7H2/p+1
InChIKeyLTBZTJKJSRHMLW-UHFFFAOYSA-O
XLogP0.61
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-bromo-3,3-difluoropropyl)azanium?
The IUPAC name of (3-bromo-3,3-difluoropropyl)azanium (CID 7019589) is (3-bromo-3,3-difluoropropyl)azanium.
What is the SMILES notation for (3-bromo-3,3-difluoropropyl)azanium?
The canonical SMILES for (3-bromo-3,3-difluoropropyl)azanium is [NH3+]CCC(F)(F)Br.
What is the InChIKey of (3-bromo-3,3-difluoropropyl)azanium?
The InChIKey is LTBZTJKJSRHMLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6BrF2N/c4-3(5,6)1-2-7/h1-2,7H2/p+1.
What are the key properties of (3-bromo-3,3-difluoropropyl)azanium?
(3-bromo-3,3-difluoropropyl)azanium has a molecular weight of 175.00 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3,3-difluoropropyl)azanium is sourced from PubChem (CID 7019589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).