2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide

C12H12F13NO — CID 5063618

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide
SMILESCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO/c1-2-3-4-5-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,27)
InChIKeyQMLCEZRSHHVFBX-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.03
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide (PubChem CID 5063618) 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-pentylheptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide
PubChem CID5063618
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-pentylheptanamide
SMILESCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F13NO/c1-2-3-4-5-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,27)
InChIKeyQMLCEZRSHHVFBX-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.03
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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Related Compounds

N-(3-aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 3021063
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 3735895
N-dimethyl ammonio propyl-perfluorooctane amide
CID 15579283
3-(Pentadecafluorooctanoylamino)propyltrimethylaminium
CID 15579285
N-[3-(Methylamino)propyl]perfluorooctanamide
CID 53722673
N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 71325636
N-Methylperfluoroheptanamide
CID 3089658
N-Butyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4196056
n-Butyloctanamide
CID 230172
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide
CID 540603
2,2,3,3,4,4,4-Heptafluoro-n-undecylbutanamide
CID 607665
n-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614617

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide (CID 5063618) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide is CCCCCNC(=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-pentylheptanamide?
The InChIKey is QMLCEZRSHHVFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13NO/c1-2-3-4-5-26-6(27)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-pentylheptanamide has a molecular weight of 433.21 g/mol, XLogP of 5.03, 9 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-pentylheptanamide is sourced from PubChem (CID 5063618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).