1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol

C13H13F3N2O — CID 129180714

IUPAC1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol
SMILESCc1cc2c(c(C(F)F)c1F)n1n2C1C1(O)CCC1
InChIInChI=1S/C13H13F3N2O/c1-6-5-7-10(8(9(6)14)11(15)16)18-12(17(7)18)13(19)3-2-4-13/h5,11-12,19H,2-4H2,1H3
InChIKeyDQAPLVBOKSDQIJ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol

1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol (PubChem CID 129180714) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol
PubChem CID129180714
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol
SMILESCc1cc2c(c(C(F)F)c1F)n1n2C1C1(O)CCC1
InChIInChI=1S/C13H13F3N2O/c1-6-5-7-10(8(9(6)14)11(15)16)18-12(17(7)18)13(19)3-2-4-13/h5,11-12,19H,2-4H2,1H3
InChIKeyDQAPLVBOKSDQIJ-UHFFFAOYSA-N
XLogP3.10
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol?
The IUPAC name of 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol (CID 129180714) is 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol is Cc1cc2c(c(C(F)F)c1F)n1n2C1C1(O)CCC1.
What is the InChIKey of 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol?
The InChIKey is DQAPLVBOKSDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-6-5-7-10(8(9(6)14)11(15)16)18-12(17(7)18)13(19)3-2-4-13/h5,11-12,19H,2-4H2,1H3.
What are the key properties of 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol?
1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol has a molecular weight of 270.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-fluoro-4-methyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]cyclobutan-1-ol is sourced from PubChem (CID 129180714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).