5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine

C12H10F3N3O2 — CID 117459208

IUPAC5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2cc3c(cc2C(F)(F)F)OCCO3)[nH]n1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8-5-11(16)18-17-8/h3-5H,1-2H2,(H3,16,17,18)
InChIKeyBSYPALBBTXKROO-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.45
Rot. Bonds1

About 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine

5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine (PubChem CID 117459208) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
PubChem CID117459208
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2cc3c(cc2C(F)(F)F)OCCO3)[nH]n1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8-5-11(16)18-17-8/h3-5H,1-2H2,(H3,16,17,18)
InChIKeyBSYPALBBTXKROO-UHFFFAOYSA-N
XLogP2.45
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117341723
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117427132
6-(3-amino-1H-pyrazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993722
5-[3-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 117364136
5-(6,7-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117334141
5-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117482875
6-(3-amino-1H-pyrazol-5-yl)-4-fluoro-1,3-benzodioxol-5-ol
CID 137017136
5-(2,3-dihydro-1-benzofuran-7-yl)-1H-pyrazol-3-amine
CID 117290116
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 84711057

Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine (CID 117459208) is 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine is Nc1cc(-c2cc3c(cc2C(F)(F)F)OCCO3)[nH]n1.
What is the InChIKey of 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine?
The InChIKey is BSYPALBBTXKROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)7-4-10-9(19-1-2-20-10)3-6(7)8-5-11(16)18-17-8/h3-5H,1-2H2,(H3,16,17,18).
What are the key properties of 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine?
5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine has a molecular weight of 285.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117459208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).