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

C3H7BrClF2N — CID 2736295

IUPAC(3-bromo-3,3-difluoropropyl)azanium chloride
SMILES[Cl-].[NH3+]CCC(F)(F)Br
InChIInChI=1S/C3H6BrF2N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
InChIKeyNMIMZKDLACSYMC-UHFFFAOYSA-N
MW210.45 g/mol
LogP-2.39
Rot. Bonds2

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

(3-bromo-3,3-difluoropropyl)azanium chloride (PubChem CID 2736295) has the molecular formula C3H7BrClF2N and a molecular weight of 210.45 g/mol. Its IUPAC name is (3-bromo-3,3-difluoropropyl)azanium chloride.

Molecular Properties

Compound Name(3-bromo-3,3-difluoropropyl)azanium chloride
PubChem CID2736295
Molecular FormulaC3H7BrClF2N
Molecular Weight210.45 g/mol
Exact Mass208.94
IUPAC Name(3-bromo-3,3-difluoropropyl)azanium chloride
SMILES[Cl-].[NH3+]CCC(F)(F)Br
InChIInChI=1S/C3H6BrF2N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
InChIKeyNMIMZKDLACSYMC-UHFFFAOYSA-N
XLogP-2.39
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.45
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3-bromo-3,3-difluoropropyl)azanium chloride with MolForge

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

Launch Full Analysis

Related Compounds

2-Bromo-2,2-difluoroethan-1-amine hydrochloride
CID 44717170
3-Bromo-3,3-difluoropropan-1-amine
CID 2736296
3-Bromo-2,2-difluoropropan-1-amine
CID 22571475
3-Bromo-2,2,3,3-tetrafluoropropylamine
CID 22571477
1-Bromo-1,1-difluoropropan-2-amine;hydrochloride
CID 87594720
(3-Bromo-3,3-difluoropropyl)azanium
CID 7019589
1-Bromo-1,1-difluoropropan-2-amine
CID 87594721
3-Bromo-2,3,3-trifluoropropan-1-amine
CID 107140622
4-Bromo-3,4,4-trifluorobutan-1-amine
CID 107140642
3-Bromo-1,1,1-trifluoropropan-2-amine
CID 129924042
3-Bromo-2,2,3,3-tetrafluoropropan-1-amine hydrochloride
CID 145915362
4-Bromo-3,3,4,4-tetrafluorobutan-1-amine hydrochloride
CID 154847980

Frequently Asked Questions

What is the IUPAC name of (3-bromo-3,3-difluoropropyl)azanium chloride?
The IUPAC name of (3-bromo-3,3-difluoropropyl)azanium chloride (CID 2736295) is (3-bromo-3,3-difluoropropyl)azanium chloride.
What is the SMILES notation for (3-bromo-3,3-difluoropropyl)azanium chloride?
The canonical SMILES for (3-bromo-3,3-difluoropropyl)azanium chloride is [Cl-].[NH3+]CCC(F)(F)Br.
What is the InChIKey of (3-bromo-3,3-difluoropropyl)azanium chloride?
The InChIKey is NMIMZKDLACSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrF2N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H.
What are the key properties of (3-bromo-3,3-difluoropropyl)azanium chloride?
(3-bromo-3,3-difluoropropyl)azanium chloride has a molecular weight of 210.45 g/mol, XLogP of -2.39, 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 chloride is sourced from PubChem (CID 2736295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).