2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide

C12H12F13NO — CID 3089865

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide
SMILESCC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO/c1-5(2)3-4-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3,(H,26,27)
InChIKeyADBJMOZDSAAEPX-UHFFFAOYSA-N
MW433.21 g/mol
LogP4.89
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide (PubChem CID 3089865) has the molecular formula C12H12F13NO and a molecular weight of 433.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide
PubChem CID3089865
Molecular FormulaC12H12F13NO
Molecular Weight433.21 g/mol
Exact Mass433.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide
SMILESCC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO/c1-5(2)3-4-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3,(H,26,27)
InChIKeyADBJMOZDSAAEPX-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(3-methylbutyl)nonanamide
CID 3089869
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(3-methylbutyl)octanamide
CID 5227176
2,2,3,3,4,4,5,5,5-nonafluoro-N-(2-methylpropyl)pentanamide
CID 4123450
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]octanamide
CID 3746335
2,2,3,3,4,4,5,5,6,6,6-undecafluoro-N-[6-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoylamino)hexyl]hexanamide
CID 177421303
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-trimethylazanium iodide
CID 165364287
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(3-trimethoxysilylpropyl)octanamide
CID 15072327
2,2,3,3,4,4,4-heptafluoro-N-propylbutanamide
CID 614782
6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid
CID 14496524
2,2,3,3,4,4,4-heptafluoro-N-[7-(2,2,3,3,4,4,4-heptafluorobutanoylamino)heptyl]butanamide
CID 3089717

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide (CID 3089865) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide is CC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide?
The InChIKey is ADBJMOZDSAAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13NO/c1-5(2)3-4-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide has a molecular weight of 433.21 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide is sourced from PubChem (CID 3089865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).