[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid

C12H14F3NO4 — CID 57408344

IUPAC[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)ON[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c1-8(11-13-9(2)12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-8,11H,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyXAJFHIISZGDXPD-QRPNPIFTSA-N
MW293.24 g/mol
LogP2.45
Rot. Bonds3

About [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid

[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid (PubChem CID 57408344) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid
PubChem CID57408344
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)ON[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c1-8(11-13-9(2)12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-8,11H,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyXAJFHIISZGDXPD-QRPNPIFTSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.45
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

Acetic acid--2-phenylethan-1-amine (1/1)
CID 71356629
N-benzylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948158
2-Phenylethylazanium;2,2,2-trifluoroacetate
CID 10911507
Benzylammonium acetate
CID 11469290
N-[1-(4-fluorophenyl)ethyl]hydroxylamine
CID 13389032
Benzylazanium;2,2,2-trifluoroacetate
CID 17825528
1-Phenylethylazanium;2,2,2-trifluoroacetate
CID 71673357
(Z,5S)-5-amino-4-fluoro-6-phenylhex-3-enoic acid
CID 11588074
N-[(1S)-1-phenylethyl]hydroxylamine; oxalic acid
CID 11954986
(S)-N-(1-(4-fluorophenyl)ethyl)hydroxylamine
CID 28296221
N-[1-(2-fluorophenyl)ethyl]hydroxylamine
CID 82685291
(R)-N-(1-(2,4-difluorophenyl)ethyl)hydroxylamine
CID 130054510

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid (CID 57408344) is [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid is CC(=O)ON[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is XAJFHIISZGDXPD-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13NO2.C2HF3O2/c1-8(11-13-9(2)12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-8,11H,1-2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid?
[[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 293.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-phenylethyl]amino] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57408344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).