2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide

C9H18F3N3O — CID 43753159

IUPAC2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)C(CCN)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-15(6-8(16)14-2)7(4-5-13)9(10,11)12/h7H,3-6,13H2,1-2H3,(H,14,16)
InChIKeyHLMCTQZFVIDUTQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.33
Rot. Bonds6

About 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide

2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide (PubChem CID 43753159) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide
PubChem CID43753159
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)C(CCN)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-3-15(6-8(16)14-2)7(4-5-13)9(10,11)12/h7H,3-6,13H2,1-2H3,(H,14,16)
InChIKeyHLMCTQZFVIDUTQ-UHFFFAOYSA-N
XLogP0.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide (CID 43753159) is 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)C(CCN)C(F)(F)F.
What is the InChIKey of 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide?
The InChIKey is HLMCTQZFVIDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-3-15(6-8(16)14-2)7(4-5-13)9(10,11)12/h7H,3-6,13H2,1-2H3,(H,14,16).
What are the key properties of 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide?
2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide has a molecular weight of 241.26 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,1,1-trifluorobutan-2-yl)-ethylamino]-N-methylacetamide is sourced from PubChem (CID 43753159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).