N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide

C14H14F13NO — CID 59018774

IUPACN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-3-5-6-28(8(29)4-2)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,2-3,5-7H2,1H3
InChIKeyIVAZKLPNSHXISN-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.54
Rot. Bonds10

About N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide

N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide (PubChem CID 59018774) has the molecular formula C14H14F13NO and a molecular weight of 459.25 g/mol. Its IUPAC name is N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
PubChem CID59018774
Molecular FormulaC14H14F13NO
Molecular Weight459.25 g/mol
Exact Mass459.09
IUPAC NameN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-3-5-6-28(8(29)4-2)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,2-3,5-7H2,1H3
InChIKeyIVAZKLPNSHXISN-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The IUPAC name of N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide (CID 59018774) is N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide.
What is the SMILES notation for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The canonical SMILES for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide is C=CC(=O)N(CCCC)CC(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-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The InChIKey is IVAZKLPNSHXISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F13NO/c1-3-5-6-28(8(29)4-2)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,2-3,5-7H2,1H3.
What are the key properties of N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide has a molecular weight of 459.25 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide is sourced from PubChem (CID 59018774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).