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

C9H16F4N2O2 — CID 130273026

IUPAC4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid
SMILESCN(C)C(F)(F)C(F)(F)CNCCCC(=O)O
InChIInChI=1S/C9H16F4N2O2/c1-15(2)9(12,13)8(10,11)6-14-5-3-4-7(16)17/h14H,3-6H2,1-2H3,(H,16,17)
InChIKeyZDAOLMCLSWEGSX-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.23
Rot. Bonds8

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

4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid (PubChem CID 130273026) has the molecular formula C9H16F4N2O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid
PubChem CID130273026
Molecular FormulaC9H16F4N2O2
Molecular Weight260.23 g/mol
Exact Mass260.11
IUPAC Name4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid
SMILESCN(C)C(F)(F)C(F)(F)CNCCCC(=O)O
InChIInChI=1S/C9H16F4N2O2/c1-15(2)9(12,13)8(10,11)6-14-5-3-4-7(16)17/h14H,3-6H2,1-2H3,(H,16,17)
InChIKeyZDAOLMCLSWEGSX-UHFFFAOYSA-N
XLogP1.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.23
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,2-Trifluoroethylamino)butanoic acid
CID 43377948
3-[3-Carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 58587444
4-[[3-(Dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
CID 130273027
4-[Methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butanoic acid
CID 140497336
4-[Methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid
CID 140497340
Ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid
CID 143178047
4-(2,2-Difluoropropylamino)-3-methylbutanoic acid
CID 144847250
(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
[(3S)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 176085185

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid (CID 130273026) is 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid is CN(C)C(F)(F)C(F)(F)CNCCCC(=O)O.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid?
The InChIKey is ZDAOLMCLSWEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F4N2O2/c1-15(2)9(12,13)8(10,11)6-14-5-3-4-7(16)17/h14H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid?
4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid has a molecular weight of 260.23 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid is sourced from PubChem (CID 130273026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).