carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium

C11H18F6N3O3+ — CID 130266666

IUPACcarboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium
SMILESCN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F6N3O3/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22/h5-6H2,1-4H3,(H-,18,21,22,23)/p+1
InChIKeyRKMMHDOUWJYMCC-UHFFFAOYSA-O
MW354.27 g/mol
LogP0.65
Rot. Bonds7

About carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium

carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium (PubChem CID 130266666) has the molecular formula C11H18F6N3O3+ and a molecular weight of 354.27 g/mol. Its IUPAC name is carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium
PubChem CID130266666
Molecular FormulaC11H18F6N3O3+
Molecular Weight354.27 g/mol
Exact Mass354.12
IUPAC Namecarboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium
SMILESCN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F6N3O3/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22/h5-6H2,1-4H3,(H-,18,21,22,23)/p+1
InChIKeyRKMMHDOUWJYMCC-UHFFFAOYSA-O
XLogP0.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium
CID 130262543
2-[[[2-[Dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene
CID 158733323
Carboxymethyl-diethyl-[[(2,2,2-trifluoroacetyl)amino]methyl]azanium
CID 20818125
2-[[3-(Methylcarbamoylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257957
2-[[3-(Dimethylamino)-2,2-dimethylpropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263182
2-[3-(Diethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263436
2-[[3-Oxo-3-(propylamino)propyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264422
2-[3-(Methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265812
2-[3-(Ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265962
2-[[3-(Dimethylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265977
2-[[3-(Methylamino)-3-oxopropyl]carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266053
2-[(3-Amino-3-oxopropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266262

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium (CID 130266666) is carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium is CN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)O)C(F)(F)F.
What is the InChIKey of carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium?
The InChIKey is RKMMHDOUWJYMCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17F6N3O3/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22/h5-6H2,1-4H3,(H-,18,21,22,23)/p+1.
What are the key properties of carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium?
carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium has a molecular weight of 354.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl]-dimethylazanium is sourced from PubChem (CID 130266666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).