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

C9H16F3NO — CID 116590416

IUPAC3-amino-8,8,8-trifluoro-3-methyloctan-4-one
SMILESCCC(C)(N)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-8(2,13)7(14)5-4-6-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyQPEVLGOKDBCPHS-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.42
Rot. Bonds5

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

3-amino-8,8,8-trifluoro-3-methyloctan-4-one (PubChem CID 116590416) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 3-amino-8,8,8-trifluoro-3-methyloctan-4-one.

Molecular Properties

Compound Name3-amino-8,8,8-trifluoro-3-methyloctan-4-one
PubChem CID116590416
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name3-amino-8,8,8-trifluoro-3-methyloctan-4-one
SMILESCCC(C)(N)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-8(2,13)7(14)5-4-6-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyQPEVLGOKDBCPHS-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-3-methyloctan-4-one?
The IUPAC name of 3-amino-8,8,8-trifluoro-3-methyloctan-4-one (CID 116590416) is 3-amino-8,8,8-trifluoro-3-methyloctan-4-one.
What is the SMILES notation for 3-amino-8,8,8-trifluoro-3-methyloctan-4-one?
The canonical SMILES for 3-amino-8,8,8-trifluoro-3-methyloctan-4-one is CCC(C)(N)C(=O)CCCC(F)(F)F.
What is the InChIKey of 3-amino-8,8,8-trifluoro-3-methyloctan-4-one?
The InChIKey is QPEVLGOKDBCPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-3-8(2,13)7(14)5-4-6-9(10,11)12/h3-6,13H2,1-2H3.
What are the key properties of 3-amino-8,8,8-trifluoro-3-methyloctan-4-one?
3-amino-8,8,8-trifluoro-3-methyloctan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.42, 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-3-methyloctan-4-one is sourced from PubChem (CID 116590416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).