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

C7H11ClF5NO — CID 131719225

IUPAC(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F.Cl
InChIInChI=1S/C7H10F5NO.ClH/c1-3(2)4(13)5(14)6(8,9)7(10,11)12;/h3-4H,13H2,1-2H3;1H/t4-;/m0./s1
InChIKeyWAVLGLCPGHJLPW-WCCKRBBISA-N
MW255.61 g/mol
LogP2.16
Rot. Bonds3

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

(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride (PubChem CID 131719225) has the molecular formula C7H11ClF5NO and a molecular weight of 255.61 g/mol. Its IUPAC name is (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
PubChem CID131719225
Molecular FormulaC7H11ClF5NO
Molecular Weight255.61 g/mol
Exact Mass255.04
IUPAC Name(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F.Cl
InChIInChI=1S/C7H10F5NO.ClH/c1-3(2)4(13)5(14)6(8,9)7(10,11)12;/h3-4H,13H2,1-2H3;1H/t4-;/m0./s1
InChIKeyWAVLGLCPGHJLPW-WCCKRBBISA-N
XLogP2.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.61
LogP ≤ 52.16
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
CID 11830941
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;hydrochloride?
The IUPAC name of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride (CID 131719225) is (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride.
What is the SMILES notation for (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride?
The canonical SMILES for (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride is CC(C)[C@H](N)C(=O)C(F)(F)C(F)(F)F.Cl.
What is the InChIKey of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride?
The InChIKey is WAVLGLCPGHJLPW-WCCKRBBISA-N. The full InChI is InChI=1S/C7H10F5NO.ClH/c1-3(2)4(13)5(14)6(8,9)7(10,11)12;/h3-4H,13H2,1-2H3;1H/t4-;/m0./s1.
What are the key properties of (4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride?
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride has a molecular weight of 255.61 g/mol, XLogP of 2.16, 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;hydrochloride is sourced from PubChem (CID 131719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).