1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone

C21H17BrF3NO3 — CID 58661991

IUPAC1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1cccc2c1Oc1cc(Br)ccc1C2=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H17BrF3NO3/c1-28-16-4-2-3-15-18(14-6-5-13(22)11-17(14)29-19(15)16)12-7-9-26(10-8-12)20(27)21(23,24)25/h2-6,11H,7-10H2,1H3
InChIKeyLWYZIDLQNJJPFR-UHFFFAOYSA-N
MW468.27 g/mol
LogP5.55
Rot. Bonds1

About 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58661991) has the molecular formula C21H17BrF3NO3 and a molecular weight of 468.27 g/mol. Its IUPAC name is 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58661991
Molecular FormulaC21H17BrF3NO3
Molecular Weight468.27 g/mol
Exact Mass467.03
IUPAC Name1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1cccc2c1Oc1cc(Br)ccc1C2=C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H17BrF3NO3/c1-28-16-4-2-3-15-18(14-6-5-13(22)11-17(14)29-19(15)16)12-7-9-26(10-8-12)20(27)21(23,24)25/h2-6,11H,7-10H2,1H3
InChIKeyLWYZIDLQNJJPFR-UHFFFAOYSA-N
XLogP5.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.27
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 58661991) is 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone is COc1cccc2c1Oc1cc(Br)ccc1C2=C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LWYZIDLQNJJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO3/c1-28-16-4-2-3-15-18(14-6-5-13(22)11-17(14)29-19(15)16)12-7-9-26(10-8-12)20(27)21(23,24)25/h2-6,11H,7-10H2,1H3.
What are the key properties of 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 468.27 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-5-methoxyxanthen-9-ylidene)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58661991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).