4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid

C10H16F6N2O2 — CID 130273027

IUPAC4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
SMILESCN(C)C(F)(C(F)(F)F)C(F)(F)CNCCCC(=O)O
InChIInChI=1S/C10H16F6N2O2/c1-18(2)9(13,10(14,15)16)8(11,12)6-17-5-3-4-7(19)20/h17H,3-6H2,1-2H3,(H,19,20)
InChIKeyZQWNKPFTYFWICQ-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.87
Rot. Bonds8

About 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid

4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid (PubChem CID 130273027) has the molecular formula C10H16F6N2O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
PubChem CID130273027
Molecular FormulaC10H16F6N2O2
Molecular Weight310.24 g/mol
Exact Mass310.11
IUPAC Name4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
SMILESCN(C)C(F)(C(F)(F)F)C(F)(F)CNCCCC(=O)O
InChIInChI=1S/C10H16F6N2O2/c1-18(2)9(13,10(14,15)16)8(11,12)6-17-5-3-4-7(19)20/h17H,3-6H2,1-2H3,(H,19,20)
InChIKeyZQWNKPFTYFWICQ-UHFFFAOYSA-N
XLogP1.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
4-[[3-(Dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid
CID 130273026
4-[Methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butanoic acid
CID 140497336
(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
CID 155277757
(2S)-2-amino-4-[3-fluoropropyl(methyl)amino]butanoic acid
CID 170124352
[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 170539707
(3-Amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate
CID 174202923
(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 174812494
[(3S)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 176085185
3-Carboxypropyl(ethyl)azanium;2,2,2-trifluoroacetate
CID 177703472
2-(Cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55142967
2-(Methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55144888

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid (CID 130273027) is 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid is CN(C)C(F)(C(F)(F)F)C(F)(F)CNCCCC(=O)O.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid?
The InChIKey is ZQWNKPFTYFWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6N2O2/c1-18(2)9(13,10(14,15)16)8(11,12)6-17-5-3-4-7(19)20/h17H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid?
4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid has a molecular weight of 310.24 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid is sourced from PubChem (CID 130273027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).