N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide

C12H14F9NO — CID 58602100

IUPACN-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide
SMILESC=CC(=O)N(C)CCC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO/c1-4-8(23)22(3)6-5-7(2)9(13,14)10(15,16)11(17,18)12(19,20)21/h4,7H,1,5-6H2,2-3H3
InChIKeyBMEDBPHWQZAEOH-UHFFFAOYSA-N
MW359.23 g/mol
LogP4.13
Rot. Bonds7

About N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide

N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide (PubChem CID 58602100) has the molecular formula C12H14F9NO and a molecular weight of 359.23 g/mol. Its IUPAC name is N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide
PubChem CID58602100
Molecular FormulaC12H14F9NO
Molecular Weight359.23 g/mol
Exact Mass359.09
IUPAC NameN-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide
SMILESC=CC(=O)N(C)CCC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO/c1-4-8(23)22(3)6-5-7(2)9(13,14)10(15,16)11(17,18)12(19,20)21/h4,7H,1,5-6H2,2-3H3
InChIKeyBMEDBPHWQZAEOH-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide?
The IUPAC name of N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide (CID 58602100) is N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide?
The canonical SMILES for N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide is C=CC(=O)N(C)CCC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide?
The InChIKey is BMEDBPHWQZAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO/c1-4-8(23)22(3)6-5-7(2)9(13,14)10(15,16)11(17,18)12(19,20)21/h4,7H,1,5-6H2,2-3H3.
What are the key properties of N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide?
N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide has a molecular weight of 359.23 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide is sourced from PubChem (CID 58602100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).