2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C9H5F5N2O2S — CID 118132211

IUPAC2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1S[C@H]21
InChIInChI=1S/C9H5F5N2O2S/c10-8(11)6-3(4-7(8)19-4)5(9(12,13)14)15-16(6)1-2(17)18/h4,7H,1H2,(H,17,18)/t4-,7-/m1/s1
InChIKeyIZOHQCMGXGHDFS-CLZZGJSISA-N
MW300.21 g/mol
LogP2.25
Rot. Bonds2

About 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 118132211) has the molecular formula C9H5F5N2O2S and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID118132211
Molecular FormulaC9H5F5N2O2S
Molecular Weight300.21 g/mol
Exact Mass300.00
IUPAC Name2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1S[C@H]21
InChIInChI=1S/C9H5F5N2O2S/c10-8(11)6-3(4-7(8)19-4)5(9(12,13)14)15-16(6)1-2(17)18/h4,7H,1H2,(H,17,18)/t4-,7-/m1/s1
InChIKeyIZOHQCMGXGHDFS-CLZZGJSISA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid 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 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 118132211) is 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1S[C@H]21.
What is the InChIKey of 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is IZOHQCMGXGHDFS-CLZZGJSISA-N. The full InChI is InChI=1S/C9H5F5N2O2S/c10-8(11)6-3(4-7(8)19-4)5(9(12,13)14)15-16(6)1-2(17)18/h4,7H,1H2,(H,17,18)/t4-,7-/m1/s1.
What are the key properties of 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 300.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 118132211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).