N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide

C12H14F9NO — CID 21020707

IUPACN-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO/c1-4-6-22(8(23)5-2)7(3)9(13,14)10(15,16)11(17,18)12(19,20)21/h5,7H,2,4,6H2,1,3H3
InChIKeyMRLPQEULGMPSJL-UHFFFAOYSA-N
MW359.23 g/mol
LogP4.27
Rot. Bonds7

About N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide

N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide (PubChem CID 21020707) has the molecular formula C12H14F9NO and a molecular weight of 359.23 g/mol. Its IUPAC name is N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
PubChem CID21020707
Molecular FormulaC12H14F9NO
Molecular Weight359.23 g/mol
Exact Mass359.09
IUPAC NameN-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO/c1-4-6-22(8(23)5-2)7(3)9(13,14)10(15,16)11(17,18)12(19,20)21/h5,7H,2,4,6H2,1,3H3
InChIKeyMRLPQEULGMPSJL-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 54.27
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-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide?
The IUPAC name of N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide (CID 21020707) is N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide.
What is the SMILES notation for N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide?
The canonical SMILES for N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide is C=CC(=O)N(CCC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide?
The InChIKey is MRLPQEULGMPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO/c1-4-6-22(8(23)5-2)7(3)9(13,14)10(15,16)11(17,18)12(19,20)21/h5,7H,2,4,6H2,1,3H3.
What are the key properties of N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide?
N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide has a molecular weight of 359.23 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 21020707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).