1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one

C9H16F3NO — CID 18739772

IUPAC1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-5(2)7(14)8(9(10,11)12)13-6(3)4/h5-6,8,13H,1-4H3
InChIKeyYMWMGLSASMKLLI-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.14
Rot. Bonds4

About 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one

1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one (PubChem CID 18739772) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one
PubChem CID18739772
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-5(2)7(14)8(9(10,11)12)13-6(3)4/h5-6,8,13H,1-4H3
InChIKeyYMWMGLSASMKLLI-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one (CID 18739772) is 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one is CC(C)NC(C(=O)C(C)C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The InChIKey is YMWMGLSASMKLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-5(2)7(14)8(9(10,11)12)13-6(3)4/h5-6,8,13H,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one?
1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 211.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 18739772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).