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

C9H16F3NO — CID 116594966

IUPAC1-amino-8,8,8-trifluoro-3-methyloctan-4-one
SMILESCC(CCN)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(4-6-13)8(14)3-2-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyMPEDCSIFPBLUOI-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds6

About 1-amino-8,8,8-trifluoro-3-methyloctan-4-one

1-amino-8,8,8-trifluoro-3-methyloctan-4-one (PubChem CID 116594966) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 1-amino-8,8,8-trifluoro-3-methyloctan-4-one.

Molecular Properties

Compound Name1-amino-8,8,8-trifluoro-3-methyloctan-4-one
PubChem CID116594966
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name1-amino-8,8,8-trifluoro-3-methyloctan-4-one
SMILESCC(CCN)C(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(4-6-13)8(14)3-2-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyMPEDCSIFPBLUOI-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 1-amino-8,8,8-trifluoro-3-methyloctan-4-one?
The IUPAC name of 1-amino-8,8,8-trifluoro-3-methyloctan-4-one (CID 116594966) is 1-amino-8,8,8-trifluoro-3-methyloctan-4-one.
What is the SMILES notation for 1-amino-8,8,8-trifluoro-3-methyloctan-4-one?
The canonical SMILES for 1-amino-8,8,8-trifluoro-3-methyloctan-4-one is CC(CCN)C(=O)CCCC(F)(F)F.
What is the InChIKey of 1-amino-8,8,8-trifluoro-3-methyloctan-4-one?
The InChIKey is MPEDCSIFPBLUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-7(4-6-13)8(14)3-2-5-9(10,11)12/h7H,2-6,13H2,1H3.
What are the key properties of 1-amino-8,8,8-trifluoro-3-methyloctan-4-one?
1-amino-8,8,8-trifluoro-3-methyloctan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8,8,8-trifluoro-3-methyloctan-4-one is sourced from PubChem (CID 116594966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).