CID 171493445

C11H11F3N3ORb — CID 171493445

IUPAC—
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2N1[CH-]CC1.[Rb+]
InChIInChI=1S/C11H11F3N3O.Rb/c12-11(13,14)8-6-2-3-7(17-4-1-5-17)9(6)15-16-10(8)18;/h4,7H,1-3,5H2,(H,16,18);/q-1;+1
InChIKeyIFDRXJQJQBIOQK-UHFFFAOYSA-N
MW343.69 g/mol
LogP-1.35
Rot. Bonds1

About CID 171493445

CID 171493445 (PubChem CID 171493445) has the molecular formula C11H11F3N3ORb and a molecular weight of 343.69 g/mol.

Molecular Properties

Compound NameCID 171493445
PubChem CID171493445
Molecular FormulaC11H11F3N3ORb
Molecular Weight343.69 g/mol
Exact Mass343.00
IUPAC Name—
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2N1[CH-]CC1.[Rb+]
InChIInChI=1S/C11H11F3N3O.Rb/c12-11(13,14)8-6-2-3-7(17-4-1-5-17)9(6)15-16-10(8)18;/h4,7H,1-3,5H2,(H,16,18);/q-1;+1
InChIKeyIFDRXJQJQBIOQK-UHFFFAOYSA-N
XLogP-1.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-(Methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493031
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
7-Amino-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493246
3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175920214
3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridazin-6-one
CID 175920255
7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-(3,3-Dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492982
7-(3-Acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492997
7-[Methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493323
7-(Azetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493446
7-(Dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493506

Frequently Asked Questions

What is the IUPAC name of CID 171493445?
The IUPAC name of CID 171493445 (CID 171493445) is not available.
What is the SMILES notation for CID 171493445?
The canonical SMILES for CID 171493445 is O=c1[nH]nc2c(c1C(F)(F)F)CCC2N1[CH-]CC1.[Rb+].
What is the InChIKey of CID 171493445?
The InChIKey is IFDRXJQJQBIOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N3O.Rb/c12-11(13,14)8-6-2-3-7(17-4-1-5-17)9(6)15-16-10(8)18;/h4,7H,1-3,5H2,(H,16,18);/q-1;+1.
What are the key properties of CID 171493445?
CID 171493445 has a molecular weight of 343.69 g/mol, XLogP of -1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171493445 is sourced from PubChem (CID 171493445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).