2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide

C12H16F4N2O2 — CID 89189787

IUPAC2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide
SMILESC=C(C)C(=O)NCC(F)(F)C(F)(F)CNC(=O)C(=C)C
InChIInChI=1S/C12H16F4N2O2/c1-7(2)9(19)17-5-11(13,14)12(15,16)6-18-10(20)8(3)4/h1,3,5-6H2,2,4H3,(H,17,19)(H,18,20)
InChIKeyQPNSBPRPSKZGRS-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.64
Rot. Bonds7

About 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide

2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide (PubChem CID 89189787) has the molecular formula C12H16F4N2O2 and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide
PubChem CID89189787
Molecular FormulaC12H16F4N2O2
Molecular Weight296.26 g/mol
Exact Mass296.11
IUPAC Name2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide
SMILESC=C(C)C(=O)NCC(F)(F)C(F)(F)CNC(=O)C(=C)C
InChIInChI=1S/C12H16F4N2O2/c1-7(2)9(19)17-5-11(13,14)12(15,16)6-18-10(20)8(3)4/h1,3,5-6H2,2,4H3,(H,17,19)(H,18,20)
InChIKeyQPNSBPRPSKZGRS-UHFFFAOYSA-N
XLogP1.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide (CID 89189787) is 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide is C=C(C)C(=O)NCC(F)(F)C(F)(F)CNC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide?
The InChIKey is QPNSBPRPSKZGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2/c1-7(2)9(19)17-5-11(13,14)12(15,16)6-18-10(20)8(3)4/h1,3,5-6H2,2,4H3,(H,17,19)(H,18,20).
What are the key properties of 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide?
2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide has a molecular weight of 296.26 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoylamino)butyl]prop-2-enamide is sourced from PubChem (CID 89189787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).