3-amino-8,8,8-trifluoro-2-methyloctan-4-one

C9H16F3NO — CID 116549041

IUPAC3-amino-8,8,8-trifluoro-2-methyloctan-4-one
SMILESCC(C)C(N)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-6(2)8(13)7(14)4-3-5-9(10,11)12/h6,8H,3-5,13H2,1-2H3
InChIKeyQVBUBLUUIPZHIL-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds5

About 3-amino-8,8,8-trifluoro-2-methyloctan-4-one

3-amino-8,8,8-trifluoro-2-methyloctan-4-one (PubChem CID 116549041) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 3-amino-8,8,8-trifluoro-2-methyloctan-4-one.

Molecular Properties

Compound Name3-amino-8,8,8-trifluoro-2-methyloctan-4-one
PubChem CID116549041
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name3-amino-8,8,8-trifluoro-2-methyloctan-4-one
SMILESCC(C)C(N)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-6(2)8(13)7(14)4-3-5-9(10,11)12/h6,8H,3-5,13H2,1-2H3
InChIKeyQVBUBLUUIPZHIL-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8,8,8-trifluoro-2-methyloctan-4-one?
The IUPAC name of 3-amino-8,8,8-trifluoro-2-methyloctan-4-one (CID 116549041) is 3-amino-8,8,8-trifluoro-2-methyloctan-4-one.
What is the SMILES notation for 3-amino-8,8,8-trifluoro-2-methyloctan-4-one?
The canonical SMILES for 3-amino-8,8,8-trifluoro-2-methyloctan-4-one is CC(C)C(N)C(=O)CCCC(F)(F)F.
What is the InChIKey of 3-amino-8,8,8-trifluoro-2-methyloctan-4-one?
The InChIKey is QVBUBLUUIPZHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-6(2)8(13)7(14)4-3-5-9(10,11)12/h6,8H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-8,8,8-trifluoro-2-methyloctan-4-one?
3-amino-8,8,8-trifluoro-2-methyloctan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8,8,8-trifluoro-2-methyloctan-4-one is sourced from PubChem (CID 116549041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).