2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide

C14H14F7NO — CID 102002622

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide
SMILES[2H]C(c1ccccc1)C([2H])(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C14H14F7NO/c1-9(8-10-6-4-3-5-7-10)22(2)11(23)12(15,16)13(17,18)14(19,20)21/h3-7,9H,8H2,1-2H3/i1D3,2D3,8D,9D
InChIKeyWRGPIHJTEFMXOA-URFKORASSA-N
MW353.31 g/mol
LogP3.91
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide

2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide (PubChem CID 102002622) has the molecular formula C14H14F7NO and a molecular weight of 353.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide
PubChem CID102002622
Molecular FormulaC14H14F7NO
Molecular Weight353.31 g/mol
Exact Mass353.15
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide
SMILES[2H]C(c1ccccc1)C([2H])(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C14H14F7NO/c1-9(8-10-6-4-3-5-7-10)22(2)11(23)12(15,16)13(17,18)14(19,20)21/h3-7,9H,8H2,1-2H3/i1D3,2D3,8D,9D
InChIKeyWRGPIHJTEFMXOA-URFKORASSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,2,3,3,3-pentafluoro-N-methylpropanamide
CID 91699922
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
N-benzyl-2,2,2-trifluoro-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)acetamide
CID 102119023
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-3-methylphenyl)propan-2-yl]-N-methylbutanamide
CID 91715250
N-ethyl-2,2,3,3,3-pentafluoro-N-phenylpropanamide
CID 91710847

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide (CID 102002622) is 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide is [2H]C(c1ccccc1)C([2H])(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide?
The InChIKey is WRGPIHJTEFMXOA-URFKORASSA-N. The full InChI is InChI=1S/C14H14F7NO/c1-9(8-10-6-4-3-5-7-10)22(2)11(23)12(15,16)13(17,18)14(19,20)21/h3-7,9H,8H2,1-2H3/i1D3,2D3,8D,9D.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide?
2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide has a molecular weight of 353.31 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(1,1,1,2,3-pentadeuterio-3-phenylpropan-2-yl)-N-(trideuteriomethyl)butanamide is sourced from PubChem (CID 102002622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).