1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol

C12H15F3N2O — CID 129180471

IUPAC1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C(F)F)c1F
InChIInChI=1S/C12H15F3N2O/c1-6-4-7-10(8(9(6)13)11(14)15)17(16-7)5-12(2,3)18/h4,11,16,18H,5H2,1-3H3
InChIKeyRDUPFBCPFLVQRA-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.13
Rot. Bonds3

About 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol

1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol (PubChem CID 129180471) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol
PubChem CID129180471
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C(F)F)c1F
InChIInChI=1S/C12H15F3N2O/c1-6-4-7-10(8(9(6)13)11(14)15)17(16-7)5-12(2,3)18/h4,11,16,18H,5H2,1-3H3
InChIKeyRDUPFBCPFLVQRA-UHFFFAOYSA-N
XLogP3.13
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-Chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180415
1-[7-(Difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol
CID 129180470
3-Fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 129180475
1-(5-Cyclopropyl-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180534
3-Fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 129180535
1-(3-Fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol
CID 129180537
3-[(5-Chloro-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]pentan-3-ol
CID 129180557
1-(4-Fluoro-3,5-dimethyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180711
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
1-(3-Ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
CID 129180719
1-[(4,5-Difluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)methyl]cyclobutan-1-ol
CID 129180721
1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
CID 134177921

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol (CID 129180471) is 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol is Cc1cc2[nH]n(CC(C)(C)O)c2c(C(F)F)c1F.
What is the InChIKey of 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol?
The InChIKey is RDUPFBCPFLVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-6-4-7-10(8(9(6)13)11(14)15)17(16-7)5-12(2,3)18/h4,11,16,18H,5H2,1-3H3.
What are the key properties of 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol?
1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol has a molecular weight of 260.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-4-fluoro-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 129180471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).