2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

C16H22F3N3O3 — CID 126936167

IUPAC2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCOC2
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14(23)8-20-11-1-3-12(4-2-11)22-15(24)7-10-9-25-6-5-13(10)21-22/h7,11-12,14,20,23H,1-6,8-9H2
InChIKeyJZCKOXUCFWTHTA-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.31
Rot. Bonds4

About 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one

2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (PubChem CID 126936167) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
PubChem CID126936167
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCOC2
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14(23)8-20-11-1-3-12(4-2-11)22-15(24)7-10-9-25-6-5-13(10)21-22/h7,11-12,14,20,23H,1-6,8-9H2
InChIKeyJZCKOXUCFWTHTA-UHFFFAOYSA-N
XLogP1.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one (CID 126936167) is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCOC2.
What is the InChIKey of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
The InChIKey is JZCKOXUCFWTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)14(23)8-20-11-1-3-12(4-2-11)22-15(24)7-10-9-25-6-5-13(10)21-22/h7,11-12,14,20,23H,1-6,8-9H2.
What are the key properties of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one?
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one has a molecular weight of 361.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126936167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).