(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate

C13H13ClF3NO3 — CID 146597063

IUPAC(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate
SMILESCN[C@H](CC(=O)OC(=O)C(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF3NO3/c1-18-10(6-8-2-4-9(14)5-3-8)7-11(19)21-12(20)13(15,16)17/h2-5,10,18H,6-7H2,1H3/t10-/m0/s1
InChIKeyFLHNKBZXVISBGU-JTQLQIEISA-N
MW323.70 g/mol
LogP2.49
Rot. Bonds5

About (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate

(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate (PubChem CID 146597063) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate
PubChem CID146597063
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate
SMILESCN[C@H](CC(=O)OC(=O)C(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF3NO3/c1-18-10(6-8-2-4-9(14)5-3-8)7-11(19)21-12(20)13(15,16)17/h2-5,10,18H,6-7H2,1H3/t10-/m0/s1
InChIKeyFLHNKBZXVISBGU-JTQLQIEISA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate (CID 146597063) is (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate is CN[C@H](CC(=O)OC(=O)C(F)(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate?
The InChIKey is FLHNKBZXVISBGU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-18-10(6-8-2-4-9(14)5-3-8)7-11(19)21-12(20)13(15,16)17/h2-5,10,18H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate?
(2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate has a molecular weight of 323.70 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3S)-4-(4-chlorophenyl)-3-(methylamino)butanoate is sourced from PubChem (CID 146597063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).