carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide

C11H22BrF2NO2 — CID 172792872

IUPACcarboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide
SMILESCCC[N+](CCC)(CC(=O)O)C(F)(F)CC.[Br-]
InChIInChI=1S/C11H21F2NO2.BrH/c1-4-7-14(8-5-2,9-10(15)16)11(12,13)6-3;/h4-9H2,1-3H3;1H
InChIKeyPUSURSNOUITNDO-UHFFFAOYSA-N
MW318.20 g/mol
LogP-0.29
Rot. Bonds8

About carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide

carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide (PubChem CID 172792872) has the molecular formula C11H22BrF2NO2 and a molecular weight of 318.20 g/mol. Its IUPAC name is carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide.

Molecular Properties

Compound Namecarboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide
PubChem CID172792872
Molecular FormulaC11H22BrF2NO2
Molecular Weight318.20 g/mol
Exact Mass317.08
IUPAC Namecarboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide
SMILESCCC[N+](CCC)(CC(=O)O)C(F)(F)CC.[Br-]
InChIInChI=1S/C11H21F2NO2.BrH/c1-4-7-14(8-5-2,9-10(15)16)11(12,13)6-3;/h4-9H2,1-3H3;1H
InChIKeyPUSURSNOUITNDO-UHFFFAOYSA-N
XLogP-0.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide 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 carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide?
The IUPAC name of carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide (CID 172792872) is carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide.
What is the SMILES notation for carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide?
The canonical SMILES for carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide is CCC[N+](CCC)(CC(=O)O)C(F)(F)CC.[Br-].
What is the InChIKey of carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide?
The InChIKey is PUSURSNOUITNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO2.BrH/c1-4-7-14(8-5-2,9-10(15)16)11(12,13)6-3;/h4-9H2,1-3H3;1H.
What are the key properties of carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide?
carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide has a molecular weight of 318.20 g/mol, XLogP of -0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide is sourced from PubChem (CID 172792872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).