ethyl (3S)-3-amino-4,4,4-trifluorobutanoate

C6H10F3NO2 — CID 7021545

IUPACethyl (3S)-3-amino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](N)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3/t4-/m0/s1
InChIKeyKGUOZZWGWBBRRF-BYPYZUCNSA-N
MW185.14 g/mol
LogP0.83
Rot. Bonds3

About ethyl (3S)-3-amino-4,4,4-trifluorobutanoate

ethyl (3S)-3-amino-4,4,4-trifluorobutanoate (PubChem CID 7021545) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is ethyl (3S)-3-amino-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-4,4,4-trifluorobutanoate
PubChem CID7021545
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Nameethyl (3S)-3-amino-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@H](N)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3/t4-/m0/s1
InChIKeyKGUOZZWGWBBRRF-BYPYZUCNSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-aminobutyrate
CID 98103
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 10847376
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
Methyl 3-amino-4,4,4-trifluorobutanoate
CID 10855938
Ethyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 23635341
(S)-Ethyl 3-aminobutanoate hydrochloride
CID 42614517
Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride
CID 44717682
Ethyl 3-amino-2,2-difluoropropanoate hydrochloride
CID 49853527
Ethyl 3-aminobutanoate hydrochloride
CID 74821439
Ethyl 3-amino-4,4-difluorobutanoate hydrochloride
CID 86738809
Ethyl 2-amino-4,4,4-trifluorobutanoate
CID 23635342
Ethyl 3-amino-2,2-difluoropropanoate
CID 49853528

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3S)-3-amino-4,4,4-trifluorobutanoate (CID 7021545) is ethyl (3S)-3-amino-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3S)-3-amino-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3S)-3-amino-4,4,4-trifluorobutanoate is CCOC(=O)C[C@H](N)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-amino-4,4,4-trifluorobutanoate?
The InChIKey is KGUOZZWGWBBRRF-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3/t4-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-4,4,4-trifluorobutanoate?
ethyl (3S)-3-amino-4,4,4-trifluorobutanoate has a molecular weight of 185.14 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-4,4,4-trifluorobutanoate is sourced from PubChem (CID 7021545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).