N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide

C12H9F14NO — CID 139789971

IUPACN,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(C(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H9F14NO/c1-5(2)6(28)27(11(23,24)7(13,14)3-9(17,18)19)12(25,26)8(15,16)4-10(20,21)22/h1,3-4H2,2H3
InChIKeyHDTCZVPCTKRUPJ-UHFFFAOYSA-N
MW449.18 g/mol
LogP5.75
Rot. Bonds7

About N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide

N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide (PubChem CID 139789971) has the molecular formula C12H9F14NO and a molecular weight of 449.18 g/mol. Its IUPAC name is N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide
PubChem CID139789971
Molecular FormulaC12H9F14NO
Molecular Weight449.18 g/mol
Exact Mass449.05
IUPAC NameN,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(C(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C12H9F14NO/c1-5(2)6(28)27(11(23,24)7(13,14)3-9(17,18)19)12(25,26)8(15,16)4-10(20,21)22/h1,3-4H2,2H3
InChIKeyHDTCZVPCTKRUPJ-UHFFFAOYSA-N
XLogP5.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.18
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide?
The IUPAC name of N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide (CID 139789971) is N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide.
What is the SMILES notation for N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide?
The canonical SMILES for N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide is C=C(C)C(=O)N(C(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide?
The InChIKey is HDTCZVPCTKRUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F14NO/c1-5(2)6(28)27(11(23,24)7(13,14)3-9(17,18)19)12(25,26)8(15,16)4-10(20,21)22/h1,3-4H2,2H3.
What are the key properties of N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide?
N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide has a molecular weight of 449.18 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,1,2,2,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide is sourced from PubChem (CID 139789971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).