(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one

C7H12F3NO — CID 28820187

IUPAC(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one
SMILESCC(C)C[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-4(2)3-5(11)6(12)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1
InChIKeyNCFDPYIGPNZWPD-YFKPBYRVSA-N
MW183.17 g/mol
LogP1.49
Rot. Bonds3

About (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one

(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one (PubChem CID 28820187) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one
PubChem CID28820187
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one
SMILESCC(C)C[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-4(2)3-5(11)6(12)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1
InChIKeyNCFDPYIGPNZWPD-YFKPBYRVSA-N
XLogP1.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-5-methylhexan-2-one
CID 5311145
Leucyl fluoride
CID 129802301
3-Amino-5-methyl-hexan-2-one
CID 12277624
3-Amino-5-methyl-2-hexanone
CID 315903
3-Amino-4-methylhexan-2-on
CID 21345011
[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]azanium chloride
CID 10608323
(3S)-3-amino-1,1,1-trifluoro-4-methylpentan-2-one
CID 10608324
4-Amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11746110
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11830941
3-Amino-1,1,1-trifluoro-4-methylpentan-2-one
CID 16228653
3-Amino-1,1,1-trifluoro-4-methyl-2-pentanone Hydrochloride
CID 18801008
3-Amino-1-fluorohexan-2-one
CID 20670269

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one?
The IUPAC name of (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one (CID 28820187) is (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one is CC(C)C[C@H](N)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one?
The InChIKey is NCFDPYIGPNZWPD-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO/c1-4(2)3-5(11)6(12)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one?
(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one has a molecular weight of 183.17 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one is sourced from PubChem (CID 28820187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).