N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

C12H8F17NO — CID 90213863

IUPACN-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(F)F
InChIInChI=1S/C12H8F17NO/c1-3-30(5(2,13)14)4(31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H2,1-2H3
InChIKeyJBCNBZRQLHVKIF-UHFFFAOYSA-N
MW505.17 g/mol
LogP5.82
Rot. Bonds8

About N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (PubChem CID 90213863) has the molecular formula C12H8F17NO and a molecular weight of 505.17 g/mol. Its IUPAC name is N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.

Molecular Properties

Compound NameN-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
PubChem CID90213863
Molecular FormulaC12H8F17NO
Molecular Weight505.17 g/mol
Exact Mass505.03
IUPAC NameN-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(F)F
InChIInChI=1S/C12H8F17NO/c1-3-30(5(2,13)14)4(31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H2,1-2H3
InChIKeyJBCNBZRQLHVKIF-UHFFFAOYSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.17
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The IUPAC name of N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (CID 90213863) is N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.
What is the SMILES notation for N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The canonical SMILES for N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(F)F.
What is the InChIKey of N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The InChIKey is JBCNBZRQLHVKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F17NO/c1-3-30(5(2,13)14)4(31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H2,1-2H3.
What are the key properties of N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide has a molecular weight of 505.17 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoroethyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is sourced from PubChem (CID 90213863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).