N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide

C12H10Cl2F13NO — CID 22167598

IUPACN-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide
SMILESCCCCNC(=O)C(Cl)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10Cl2F13NO/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)
InChIKeyPVOXVTXUYGUEHE-UHFFFAOYSA-N
MW502.10 g/mol
LogP5.82
Rot. Bonds9

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

N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide (PubChem CID 22167598) has the molecular formula C12H10Cl2F13NO and a molecular weight of 502.10 g/mol. Its IUPAC name is N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide.

Molecular Properties

Compound NameN-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide
PubChem CID22167598
Molecular FormulaC12H10Cl2F13NO
Molecular Weight502.10 g/mol
Exact Mass500.99
IUPAC NameN-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide
SMILESCCCCNC(=O)C(Cl)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10Cl2F13NO/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)
InChIKeyPVOXVTXUYGUEHE-UHFFFAOYSA-N
XLogP5.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-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
11-chloro-N-decyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 4106217
9-chloro-N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3616620
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-hexylnonanamide
CID 3090456
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-undecylnonanamide
CID 3948802
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-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[7-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)heptyl]nonanamide
CID 3089716
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
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
CID 88880024
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide?
The IUPAC name of N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide (CID 22167598) is N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide.
What is the SMILES notation for N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide?
The canonical SMILES for N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide is CCCCNC(=O)C(Cl)(Cl)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-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide?
The InChIKey is PVOXVTXUYGUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F13NO/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-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide?
N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide has a molecular weight of 502.10 g/mol, XLogP of 5.82, 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-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide is sourced from PubChem (CID 22167598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).