trifluoromethyl 3-aminobutanoate

C5H8F3NO2 — CID 88794743

IUPACtrifluoromethyl 3-aminobutanoate
SMILESCC(N)CC(=O)OC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)2-4(10)11-5(6,7)8/h3H,2,9H2,1H3
InChIKeyUKBJKKMKTFQIAI-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.79
Rot. Bonds2

About trifluoromethyl 3-aminobutanoate

trifluoromethyl 3-aminobutanoate (PubChem CID 88794743) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is trifluoromethyl 3-aminobutanoate.

Molecular Properties

Compound Nametrifluoromethyl 3-aminobutanoate
PubChem CID88794743
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Nametrifluoromethyl 3-aminobutanoate
SMILESCC(N)CC(=O)OC(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-3(9)2-4(10)11-5(6,7)8/h3H,2,9H2,1H3
InChIKeyUKBJKKMKTFQIAI-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
propyl 3-aminobutanoate
CID 43247954
2-methylpropanoyl 3-aminobutanoate
CID 174497316
3-aminopropanoyl 3-aminobutaneperoxoate
CID 177190479
trifluoromethyl 2-fluoropropanoate
CID 126635608
trifluoromethyl 2-fluoroacetate
CID 151136868
phosphono (3R)-3-aminobutanoate
CID 118530931
tert-butyl 3,3-diaminopropanoate
CID 57031897
methyl 2-(3-aminobutanoylamino)acetate
CID 60914832
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 3-aminobutanoate?
The IUPAC name of trifluoromethyl 3-aminobutanoate (CID 88794743) is trifluoromethyl 3-aminobutanoate.
What is the SMILES notation for trifluoromethyl 3-aminobutanoate?
The canonical SMILES for trifluoromethyl 3-aminobutanoate is CC(N)CC(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 3-aminobutanoate?
The InChIKey is UKBJKKMKTFQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-3(9)2-4(10)11-5(6,7)8/h3H,2,9H2,1H3.
What are the key properties of trifluoromethyl 3-aminobutanoate?
trifluoromethyl 3-aminobutanoate has a molecular weight of 171.12 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 3-aminobutanoate is sourced from PubChem (CID 88794743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).