(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C9H15F3N2O2 — CID 12054385

IUPAC(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H15F3N2O2/c1-8(2,3)5(6(15)13-4)14-7(16)9(10,11)12/h5H,1-4H3,(H,13,15)(H,14,16)/t5-/m1/s1
InChIKeyIHTCGNFXDWOBLT-RXMQYKEDSA-N
MW240.22 g/mol
LogP0.83
Rot. Bonds2

About (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 12054385) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID12054385
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H15F3N2O2/c1-8(2,3)5(6(15)13-4)14-7(16)9(10,11)12/h5H,1-4H3,(H,13,15)(H,14,16)/t5-/m1/s1
InChIKeyIHTCGNFXDWOBLT-RXMQYKEDSA-N
XLogP0.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 12054385) is (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is IHTCGNFXDWOBLT-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-8(2,3)5(6(15)13-4)14-7(16)9(10,11)12/h5H,1-4H3,(H,13,15)(H,14,16)/t5-/m1/s1.
What are the key properties of (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 240.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3,3-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 12054385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).