2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide

C16H16F4N2O3 — CID 549527

IUPAC2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1
InChIInChI=1S/C16H16F4N2O3/c1-8(2)13(23)21-10-5-6-12(25-16(19,20)15(17)18)11(7-10)22-14(24)9(3)4/h5-7,15H,1,3H2,2,4H3,(H,21,23)(H,22,24)
InChIKeyNTBIJIRLFRQDKI-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.95
Rot. Bonds7

About 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide

2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide (PubChem CID 549527) has the molecular formula C16H16F4N2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide
PubChem CID549527
Molecular FormulaC16H16F4N2O3
Molecular Weight360.31 g/mol
Exact Mass360.11
IUPAC Name2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1
InChIInChI=1S/C16H16F4N2O3/c1-8(2)13(23)21-10-5-6-12(25-16(19,20)15(17)18)11(7-10)22-14(24)9(3)4/h5-7,15H,1,3H2,2,4H3,(H,21,23)(H,22,24)
InChIKeyNTBIJIRLFRQDKI-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide (CID 549527) is 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide is C=C(C)C(=O)Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)C(=C)C)c1.
What is the InChIKey of 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is NTBIJIRLFRQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O3/c1-8(2)13(23)21-10-5-6-12(25-16(19,20)15(17)18)11(7-10)22-14(24)9(3)4/h5-7,15H,1,3H2,2,4H3,(H,21,23)(H,22,24).
What are the key properties of 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide?
2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 360.31 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylprop-2-enoylamino)-4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 549527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).