2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one

C14H18F3N3O2 — CID 164630542

IUPAC2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one
SMILESCCn1nc(C(=O)N2CCCCC[C@H]2C(F)(F)F)ccc1=O
InChIInChI=1S/C14H18F3N3O2/c1-2-20-12(21)8-7-10(18-20)13(22)19-9-5-3-4-6-11(19)14(15,16)17/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyHMZIXWIVILTFFC-NSHDSACASA-N
MW317.31 g/mol
LogP2.21
Rot. Bonds2

About 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one

2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one (PubChem CID 164630542) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one
PubChem CID164630542
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one
SMILESCCn1nc(C(=O)N2CCCCC[C@H]2C(F)(F)F)ccc1=O
InChIInChI=1S/C14H18F3N3O2/c1-2-20-12(21)8-7-10(18-20)13(22)19-9-5-3-4-6-11(19)14(15,16)17/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1
InChIKeyHMZIXWIVILTFFC-NSHDSACASA-N
XLogP2.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one (CID 164630542) is 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one is CCn1nc(C(=O)N2CCCCC[C@H]2C(F)(F)F)ccc1=O.
What is the InChIKey of 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one?
The InChIKey is HMZIXWIVILTFFC-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-20-12(21)8-7-10(18-20)13(22)19-9-5-3-4-6-11(19)14(15,16)17/h7-8,11H,2-6,9H2,1H3/t11-/m0/s1.
What are the key properties of 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one?
2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one has a molecular weight of 317.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(2S)-2-(trifluoromethyl)azepane-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 164630542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).