2-aminopropyl 2,2,2-trifluoroacetate

C5H8F3NO2 — CID 87630013

IUPAC2-aminopropyl 2,2,2-trifluoroacetate
SMILESCC(N)COC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)2-11-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyFAKYUHFEXYLUMO-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.44
Rot. Bonds2

About 2-aminopropyl 2,2,2-trifluoroacetate

2-aminopropyl 2,2,2-trifluoroacetate (PubChem CID 87630013) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 2-aminopropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-aminopropyl 2,2,2-trifluoroacetate
PubChem CID87630013
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name2-aminopropyl 2,2,2-trifluoroacetate
SMILESCC(N)COC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)2-11-4(10)5(6,7)8/h3H,2,9H2,1H3
InChIKeyFAKYUHFEXYLUMO-UHFFFAOYSA-N
XLogP0.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

NoName_3047
CID 69236
L-Alanine ethyl ester
CID 76507
Methyl 3,3,3-trifluoroalaninate
CID 14825459
Ethyl 2-amino-3,3,3-trifluoropropanoate
CID 10910004
Ethyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 23635341
2-Amino-3,3,3-Trifluoro-Propionic Acid Ethyl Ester Hydrochloride
CID 45790935
Ethyl 2-amino-4,4,4-trifluorobutanoate
CID 23635342
trifluoromethyl (2S)-2-aminopropanoate
CID 54564120
1-Aminopropyl 2,2,2-trifluoroacetate
CID 56982459
Methyl 2-amino-3,3-difluoropropanoate
CID 59417374
Ethyl 2-amino-3,3-difluorobutanoate hydrochloride
CID 105455864
ethyl (2R)-2-aminopropanoate
CID 6932861

Frequently Asked Questions

What is the IUPAC name of 2-aminopropyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-aminopropyl 2,2,2-trifluoroacetate (CID 87630013) is 2-aminopropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-aminopropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-aminopropyl 2,2,2-trifluoroacetate is CC(N)COC(=O)C(F)(F)F.
What is the InChIKey of 2-aminopropyl 2,2,2-trifluoroacetate?
The InChIKey is FAKYUHFEXYLUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-3(9)2-11-4(10)5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of 2-aminopropyl 2,2,2-trifluoroacetate?
2-aminopropyl 2,2,2-trifluoroacetate has a molecular weight of 171.12 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87630013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).