2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one

C13H18F3N3O2 — CID 126934515

IUPAC2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11(20)8-17-9-3-5-10(6-4-9)19-12(21)2-1-7-18-19/h1-2,7,9-11,17,20H,3-6,8H2
InChIKeyUOEAMQQVNAFGJU-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.24
Rot. Bonds4

About 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one

2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one (PubChem CID 126934515) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one
PubChem CID126934515
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11(20)8-17-9-3-5-10(6-4-9)19-12(21)2-1-7-18-19/h1-2,7,9-11,17,20H,3-6,8H2
InChIKeyUOEAMQQVNAFGJU-UHFFFAOYSA-N
XLogP1.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one (CID 126934515) is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one is O=c1cccnn1C1CCC(NCC(O)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one?
The InChIKey is UOEAMQQVNAFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)11(20)8-17-9-3-5-10(6-4-9)19-12(21)2-1-7-18-19/h1-2,7,9-11,17,20H,3-6,8H2.
What are the key properties of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one?
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one has a molecular weight of 305.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 126934515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).