N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide

C18H19F3N2O2 — CID 54308249

IUPACN,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc2c(c1)C1CC2CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C18H19F3N2O2/c1-22(2)16(24)6-4-11-3-5-14-12-8-13(15(14)7-11)10-23(9-12)17(25)18(19,20)21/h3-7,12-13H,8-10H2,1-2H3
InChIKeySJBGIIDBFKOIDW-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.76
Rot. Bonds2

About N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide

N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide (PubChem CID 54308249) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide
PubChem CID54308249
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC NameN,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc2c(c1)C1CC2CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C18H19F3N2O2/c1-22(2)16(24)6-4-11-3-5-14-12-8-13(15(14)7-11)10-23(9-12)17(25)18(19,20)21/h3-7,12-13H,8-10H2,1-2H3
InChIKeySJBGIIDBFKOIDW-UHFFFAOYSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide?
The IUPAC name of N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide (CID 54308249) is N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide.
What is the SMILES notation for N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide?
The canonical SMILES for N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide is CN(C)C(=O)C=Cc1ccc2c(c1)C1CC2CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide?
The InChIKey is SJBGIIDBFKOIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-22(2)16(24)6-4-11-3-5-14-12-8-13(15(14)7-11)10-23(9-12)17(25)18(19,20)21/h3-7,12-13H,8-10H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide?
N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide has a molecular weight of 352.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[10-(2,2,2-trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl]prop-2-enamide is sourced from PubChem (CID 54308249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).