1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone

C19H11BrF5NO3 — CID 164677120

IUPAC1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2c(Br)cc3c(c2/C(=C/C(F)F)c2ccccc21)OCO3)C(F)(F)F
InChIInChI=1S/C19H11BrF5NO3/c20-12-6-14-17(29-8-28-14)16-10(5-15(21)22)9-3-1-2-4-13(9)26(7-11(12)16)18(27)19(23,24)25/h1-6,15H,7-8H2/b10-5+
InChIKeyPKFOBPOFYPEVOO-BJMVGYQFSA-N
MW476.20 g/mol
LogP5.28
Rot. Bonds1

About 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone

1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone (PubChem CID 164677120) has the molecular formula C19H11BrF5NO3 and a molecular weight of 476.20 g/mol. Its IUPAC name is 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone
PubChem CID164677120
Molecular FormulaC19H11BrF5NO3
Molecular Weight476.20 g/mol
Exact Mass474.98
IUPAC Name1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2c(Br)cc3c(c2/C(=C/C(F)F)c2ccccc21)OCO3)C(F)(F)F
InChIInChI=1S/C19H11BrF5NO3/c20-12-6-14-17(29-8-28-14)16-10(5-15(21)22)9-3-1-2-4-13(9)26(7-11(12)16)18(27)19(23,24)25/h1-6,15H,7-8H2/b10-5+
InChIKeyPKFOBPOFYPEVOO-BJMVGYQFSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.20
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone (CID 164677120) is 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2c(Br)cc3c(c2/C(=C/C(F)F)c2ccccc21)OCO3)C(F)(F)F.
What is the InChIKey of 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone?
The InChIKey is PKFOBPOFYPEVOO-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H11BrF5NO3/c20-12-6-14-17(29-8-28-14)16-10(5-15(21)22)9-3-1-2-4-13(9)26(7-11(12)16)18(27)19(23,24)25/h1-6,15H,7-8H2/b10-5+.
What are the key properties of 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone?
1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone has a molecular weight of 476.20 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-12-bromo-2-(2,2-difluoroethylidene)-15,17-dioxa-9-azatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3,5,7,11,13-hexaen-9-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164677120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).