[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate

C8H13F3N2O3 — CID 174924702

IUPAC[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate
SMILESCNC(C)CCC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(12-2)3-4-6(14)13-16-7(15)8(9,10)11/h5,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyRDDPNQDXHGAOMM-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.51
Rot. Bonds4

About [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate

[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate (PubChem CID 174924702) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate
PubChem CID174924702
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate
SMILESCNC(C)CCC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(12-2)3-4-6(14)13-16-7(15)8(9,10)11/h5,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyRDDPNQDXHGAOMM-UHFFFAOYSA-N
XLogP0.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(carbamoylamino) 2,2,2-trifluoroacetate
CID 15556262
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
CID 82531905
N-(2,2,2-trifluoroacetyl)oxycarbamothioate
CID 149435089
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
[[2-(methoxyamino)-2-oxoethyl]amino] 2,2,2-trifluoroacetate
CID 87557092
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
2-(methylcarbamoyloxy)ethyl 2,2,2-trifluoroacetate
CID 146363866
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate (CID 174924702) is [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate is CNC(C)CCC(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate?
The InChIKey is RDDPNQDXHGAOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(12-2)3-4-6(14)13-16-7(15)8(9,10)11/h5,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate?
[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate has a molecular weight of 242.20 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174924702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).