(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide

C14H12F9NO2 — CID 132934571

IUPAC(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
SMILESC[C@H](C(N)=O)[C@](O)(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F9NO2/c1-7(9(24)25)10(26,8-5-3-2-4-6-8)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-7,26H,1H3,(H2,24,25)/t7-,10+/m1/s1
InChIKeyFFODEYVPRRHFFG-XCBNKYQSSA-N
MW397.24 g/mol
LogP3.46
Rot. Bonds6

About (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide

(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide (PubChem CID 132934571) has the molecular formula C14H12F9NO2 and a molecular weight of 397.24 g/mol. Its IUPAC name is (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide.

Molecular Properties

Compound Name(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
PubChem CID132934571
Molecular FormulaC14H12F9NO2
Molecular Weight397.24 g/mol
Exact Mass397.07
IUPAC Name(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide
SMILESC[C@H](C(N)=O)[C@](O)(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F9NO2/c1-7(9(24)25)10(26,8-5-3-2-4-6-8)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-7,26H,1H3,(H2,24,25)/t7-,10+/m1/s1
InChIKeyFFODEYVPRRHFFG-XCBNKYQSSA-N
XLogP3.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
(2S,3S)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
CID 2303256
(2R,3R)-2-azaniumyl-4,4,5,5,5-pentafluoro-3-hydroxy-3-phenylpentanoate
CID 2303258
2-(1,1-diphenylethyl)propanediamide
CID 175584560
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
(2R,3S)-1,1,1-trifluoro-3-(methylamino)-2-phenylbutan-2-ol
CID 134960749
(2S,3R)-3-amino-2-hydroxy-3-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 161347199
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352
3-amino-2-fluoro-2-phenylbutanoic acid
CID 67114338
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
CID 141388332
(2R,3R)-2-amino-4-chloro-4,4-difluoro-3-hydroxy-3-phenylbutanoic acid
CID 10611751

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide?
The IUPAC name of (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide (CID 132934571) is (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide.
What is the SMILES notation for (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide?
The canonical SMILES for (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide is C[C@H](C(N)=O)[C@](O)(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide?
The InChIKey is FFODEYVPRRHFFG-XCBNKYQSSA-N. The full InChI is InChI=1S/C14H12F9NO2/c1-7(9(24)25)10(26,8-5-3-2-4-6-8)11(15,16)12(17,18)13(19,20)14(21,22)23/h2-7,26H,1H3,(H2,24,25)/t7-,10+/m1/s1.
What are the key properties of (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide?
(2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide has a molecular weight of 397.24 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxy-2-methyl-3-phenylheptanamide is sourced from PubChem (CID 132934571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).