(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one

C8H11F6NO — CID 89230316

IUPAC(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one
SMILESCN[C@@H](CC(C(F)(F)F)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H11F6NO/c1-4(16)5(15-2)3-6(7(9,10)11)8(12,13)14/h5-6,15H,3H2,1-2H3/t5-/m0/s1
InChIKeyZJJIIEWIPFZXKO-YFKPBYRVSA-N
MW251.17 g/mol
LogP2.29
Rot. Bonds4

About (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one

(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one (PubChem CID 89230316) has the molecular formula C8H11F6NO and a molecular weight of 251.17 g/mol. Its IUPAC name is (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one.

Molecular Properties

Compound Name(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one
PubChem CID89230316
Molecular FormulaC8H11F6NO
Molecular Weight251.17 g/mol
Exact Mass251.07
IUPAC Name(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one
SMILESCN[C@@H](CC(C(F)(F)F)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H11F6NO/c1-4(16)5(15-2)3-6(7(9,10)11)8(12,13)14/h5-6,15H,3H2,1-2H3/t5-/m0/s1
InChIKeyZJJIIEWIPFZXKO-YFKPBYRVSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one?
The IUPAC name of (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one (CID 89230316) is (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one.
What is the SMILES notation for (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one?
The canonical SMILES for (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one is CN[C@@H](CC(C(F)(F)F)C(F)(F)F)C(C)=O.
What is the InChIKey of (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one?
The InChIKey is ZJJIIEWIPFZXKO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F6NO/c1-4(16)5(15-2)3-6(7(9,10)11)8(12,13)14/h5-6,15H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one?
(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one has a molecular weight of 251.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one is sourced from PubChem (CID 89230316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).