3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol

C11H10F4N2O — CID 90385723

IUPAC3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol
SMILESC=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H10F4N2O/c1-4(18)3-17-9-7(8(16-17)10(12)13)5-2-6(5)11(9,14)15/h5-6,10,18H,1-3H2/t5-,6+/m0/s1
InChIKeySIRFCSOLFHEBED-NTSWFWBYSA-N
MW262.21 g/mol
LogP3.10
Rot. Bonds3

About 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol

3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol (PubChem CID 90385723) has the molecular formula C11H10F4N2O and a molecular weight of 262.21 g/mol. Its IUPAC name is 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol
PubChem CID90385723
Molecular FormulaC11H10F4N2O
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol
SMILESC=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H10F4N2O/c1-4(18)3-17-9-7(8(16-17)10(12)13)5-2-6(5)11(9,14)15/h5-6,10,18H,1-3H2/t5-,6+/m0/s1
InChIKeySIRFCSOLFHEBED-NTSWFWBYSA-N
XLogP3.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol 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 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol?
The IUPAC name of 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol (CID 90385723) is 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol is C=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol?
The InChIKey is SIRFCSOLFHEBED-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H10F4N2O/c1-4(18)3-17-9-7(8(16-17)10(12)13)5-2-6(5)11(9,14)15/h5-6,10,18H,1-3H2/t5-,6+/m0/s1.
What are the key properties of 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol?
3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol has a molecular weight of 262.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol is sourced from PubChem (CID 90385723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).