carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium

C10H18F3N2O3+ — CID 130266503

IUPACcarboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3/p+1
InChIKeyWQCIXPRGYBUUHV-UHFFFAOYSA-O
MW271.26 g/mol
LogP0.56
Rot. Bonds6

About carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium

carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 130266503) has the molecular formula C10H18F3N2O3+ and a molecular weight of 271.26 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID130266503
Molecular FormulaC10H18F3N2O3+
Molecular Weight271.26 g/mol
Exact Mass271.13
IUPAC Namecarboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCN(CCC[N+](C)(C)CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3/p+1
InChIKeyWQCIXPRGYBUUHV-UHFFFAOYSA-O
XLogP0.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(dimethylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20211528
2-[Bis(dipropylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20476555
2-[Bis(dimethylamino)phosphinothioylmethyl-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 20476556
2-[2-Oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 23539839
N,N-diethylethanamine;2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 86184993
2-[2,2-Difluorobutanoyl(methyl)amino]acetic acid
CID 88907353
Carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium
CID 130262543
N-betaine propyl perfluoroethane amide
CID 130266449
N-betaine propyl perfluoropropane amide
CID 130266740
2-[Dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azaniumyl]acetate
CID 140799708
Dibutyl-(carboxymethyl)-(1,1-difluorobutyl)azanium
CID 172743144
Carboxymethyl-(1,1-difluoropropyl)-dipropylazanium bromide
CID 172792872

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 130266503) is carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium is CN(CCC[N+](C)(C)CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is WQCIXPRGYBUUHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17F3N2O3/c1-14(9(18)10(11,12)13)5-4-6-15(2,3)7-8(16)17/h4-7H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium?
carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 271.26 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 130266503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).