(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one

C7H10F5NO — CID 11830941

IUPAC(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3/t4-/m0/s1
InChIKeyLMJFSBUGCAQAQR-BYPYZUCNSA-N
MW219.15 g/mol
LogP1.74
Rot. Bonds3

About (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one

(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one (PubChem CID 11830941) has the molecular formula C7H10F5NO and a molecular weight of 219.15 g/mol. Its IUPAC name is (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
PubChem CID11830941
Molecular FormulaC7H10F5NO
Molecular Weight219.15 g/mol
Exact Mass219.07
IUPAC Name(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
SMILESCC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3/t4-/m0/s1
InChIKeyLMJFSBUGCAQAQR-BYPYZUCNSA-N
XLogP1.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
CID 131719225
1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
CID 175224554
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide
CID 10670643
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445
S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate
CID 71388390
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
silver 2-amino-3-methylbutanoic acid
CID 19021116
2-amino-3-methylbutanoate
CID 5460778
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The IUPAC name of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one (CID 11830941) is (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one.
What is the SMILES notation for (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The canonical SMILES for (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one is CC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
The InChIKey is LMJFSBUGCAQAQR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10F5NO/c1-3(2)4(13)5(14)6(8,9)7(10,11)12/h3-4H,13H2,1-2H3/t4-/m0/s1.
What are the key properties of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one?
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one has a molecular weight of 219.15 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one is sourced from PubChem (CID 11830941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).