3-aminopropyl 2,2,2-trifluoroacetate

C5H8F3NO2 — CID 57024838

IUPAC3-aminopropyl 2,2,2-trifluoroacetate
SMILESNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)4(10)11-3-1-2-9/h1-3,9H2
InChIKeyBKHJMLKVLBOCKD-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds3

About 3-aminopropyl 2,2,2-trifluoroacetate

3-aminopropyl 2,2,2-trifluoroacetate (PubChem CID 57024838) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 3-aminopropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-aminopropyl 2,2,2-trifluoroacetate
PubChem CID57024838
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name3-aminopropyl 2,2,2-trifluoroacetate
SMILESNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)4(10)11-3-1-2-9/h1-3,9H2
InChIKeyBKHJMLKVLBOCKD-UHFFFAOYSA-N
XLogP0.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-amino-2,2-difluoropropanoate hydrochloride
CID 49853527
Ethyl 3-amino-2,2-difluoropropanoate
CID 49853528
1-Aminopropyl 2,2,2-trifluoroacetate
CID 56982459
2-Aminoethyl 2,2,2-trifluoroacetate
CID 13307729
Ethyl 3-amino-2-fluoropropanoate
CID 14144830
ethyl (2R)-3-amino-2-fluoropropanoate
CID 14144832
Propyl 3-amino-3-fluoropropanoate
CID 22097696
Ethyl 3-amino-3-fluoropropanoate
CID 54111694
(1-Amino-2-methylpropyl) 2,2,2-trifluoroacetate
CID 57450715
3-(Methylamino)propyl 2,2,2-trifluoroacetate
CID 59696402
3-(Sulfamoylamino)propyl 2,2,2-trifluoroacetate
CID 86702911
Ethyl 3-amino-2,2,3-trifluoropropanoate
CID 87141929

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-aminopropyl 2,2,2-trifluoroacetate (CID 57024838) is 3-aminopropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-aminopropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-aminopropyl 2,2,2-trifluoroacetate is NCCCOC(=O)C(F)(F)F.
What is the InChIKey of 3-aminopropyl 2,2,2-trifluoroacetate?
The InChIKey is BKHJMLKVLBOCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c6-5(7,8)4(10)11-3-1-2-9/h1-3,9H2.
What are the key properties of 3-aminopropyl 2,2,2-trifluoroacetate?
3-aminopropyl 2,2,2-trifluoroacetate has a molecular weight of 171.12 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57024838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).