(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one

C12H24FNO — CID 176630433

IUPAC(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one
SMILESCC(C)[C@@H](C(=O)C(C)(C)C)N(C)CCF
InChIInChI=1S/C12H24FNO/c1-9(2)10(14(6)8-7-13)11(15)12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyVKKDMZLOOGAVGQ-JTQLQIEISA-N
MW217.33 g/mol
LogP2.53
Rot. Bonds5

About (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one

(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one (PubChem CID 176630433) has the molecular formula C12H24FNO and a molecular weight of 217.33 g/mol. Its IUPAC name is (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one
PubChem CID176630433
Molecular FormulaC12H24FNO
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one
SMILESCC(C)[C@@H](C(=O)C(C)(C)C)N(C)CCF
InChIInChI=1S/C12H24FNO/c1-9(2)10(14(6)8-7-13)11(15)12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyVKKDMZLOOGAVGQ-JTQLQIEISA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one?
The IUPAC name of (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one (CID 176630433) is (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one.
What is the SMILES notation for (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one?
The canonical SMILES for (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one is CC(C)[C@@H](C(=O)C(C)(C)C)N(C)CCF.
What is the InChIKey of (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one?
The InChIKey is VKKDMZLOOGAVGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24FNO/c1-9(2)10(14(6)8-7-13)11(15)12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m0/s1.
What are the key properties of (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one?
(4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one has a molecular weight of 217.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-fluoroethyl(methyl)amino]-2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 176630433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).