(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate

C7H10F3NO3 — CID 166692390

IUPAC(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-11-4-2-3-5(12)14-6(13)7(8,9)10/h11H,2-4H2,1H3
InChIKeyAJZCVBQLZJXGCT-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.62
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate

(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate (PubChem CID 166692390) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
PubChem CID166692390
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-11-4-2-3-5(12)14-6(13)7(8,9)10/h11H,2-4H2,1H3
InChIKeyAJZCVBQLZJXGCT-UHFFFAOYSA-N
XLogP0.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(2,2,2-trifluoroacetyl) 3-chloropropanoate
CID 154350326
(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
CID 142653340
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
2-cyclopropylethyl 4-(methylamino)butanoate
CID 106202653
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
bis(1,1,3,3,3-pentafluoroprop-1-en-2-yl) pentanedioate
CID 101472859
ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide
CID 159986318

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate (CID 166692390) is (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate is CNCCCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate?
The InChIKey is AJZCVBQLZJXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-11-4-2-3-5(12)14-6(13)7(8,9)10/h11H,2-4H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate?
(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate has a molecular weight of 213.15 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(methylamino)butanoate is sourced from PubChem (CID 166692390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).