N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

C12H10F15NO — CID 3735895

IUPACN-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F15NO/c1-2-3-4-28-5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,28,29)
InChIKeyCWRVUMYBNHZJOL-UHFFFAOYSA-N
MW469.19 g/mol
LogP5.28
Rot. Bonds9

About N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (PubChem CID 3735895) has the molecular formula C12H10F15NO and a molecular weight of 469.19 g/mol. Its IUPAC name is N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.

Molecular Properties

Compound NameN-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
PubChem CID3735895
Molecular FormulaC12H10F15NO
Molecular Weight469.19 g/mol
Exact Mass469.05
IUPAC NameN-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F15NO/c1-2-3-4-28-5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,28,29)
InChIKeyCWRVUMYBNHZJOL-UHFFFAOYSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.19
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The IUPAC name of N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (CID 3735895) is N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.
What is the SMILES notation for N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The canonical SMILES for N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The InChIKey is CWRVUMYBNHZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F15NO/c1-2-3-4-28-5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,28,29).
What are the key properties of N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide has a molecular weight of 469.19 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is sourced from PubChem (CID 3735895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).