4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid

C10H10BrF3N2O2S — CID 170912627

IUPAC4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid
SMILESBrc1nc2c(s1)C1CCC(C2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9BrN2S.C2HF3O2/c9-8-11-6-3-4-1-2-5(10-4)7(6)12-8;3-2(4,5)1(6)7/h4-5,10H,1-3H2;(H,6,7)
InChIKeyPZSYFSOHHLTHGP-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.89
Rot. Bonds

About 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid

4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid (PubChem CID 170912627) has the molecular formula C10H10BrF3N2O2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid
PubChem CID170912627
Molecular FormulaC10H10BrF3N2O2S
Molecular Weight359.17 g/mol
Exact Mass357.96
IUPAC Name4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid
SMILESBrc1nc2c(s1)C1CCC(C2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9BrN2S.C2HF3O2/c9-8-11-6-3-4-1-2-5(10-4)7(6)12-8;3-2(4,5)1(6)7/h4-5,10H,1-3H2;(H,6,7)
InChIKeyPZSYFSOHHLTHGP-UHFFFAOYSA-N
XLogP2.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-Bromo-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine trifluoroacetate
CID 17842573
2-Methoxy-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine trifluoroacetate
CID 122444692
4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155092592
2,2,2-Trifluoroacetic acid;2-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 176101734
(4R)-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351655
(4R)-2-chloro-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351698
(4R)-2-cyclopropyl-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351777
(6R)-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351796
(6R)-2-cyclopropyl-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351820
(6R)-2-ethyl-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351865
(4R)-2-ethenyl-4-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351871
(6R)-2-chloro-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 176351924

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid (CID 170912627) is 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid is Brc1nc2c(s1)C1CCC(C2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid?
The InChIKey is PZSYFSOHHLTHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S.C2HF3O2/c9-8-11-6-3-4-1-2-5(10-4)7(6)12-8;3-2(4,5)1(6)7/h4-5,10H,1-3H2;(H,6,7).
What are the key properties of 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid?
4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid has a molecular weight of 359.17 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170912627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).