CID 172780589

C9H10F3MgNO — CID 172780589

IUPAC—
SMILESOC(CCC(F)(F)F)c1ccccn1.[Mg]
InChIInChI=1S/C9H10F3NO.Mg/c10-9(11,12)5-4-8(14)7-3-1-2-6-13-7;/h1-3,6,8,14H,4-5H2;
InChIKeyOEVAFGMNQXNXIS-UHFFFAOYSA-N
MW229.48 g/mol
LogP2.08
Rot. Bonds3

About CID 172780589

CID 172780589 (PubChem CID 172780589) has the molecular formula C9H10F3MgNO and a molecular weight of 229.48 g/mol.

Molecular Properties

Compound NameCID 172780589
PubChem CID172780589
Molecular FormulaC9H10F3MgNO
Molecular Weight229.48 g/mol
Exact Mass229.06
IUPAC Name—
SMILESOC(CCC(F)(F)F)c1ccccn1.[Mg]
InChIInChI=1S/C9H10F3NO.Mg/c10-9(11,12)5-4-8(14)7-3-1-2-6-13-7;/h1-3,6,8,14H,4-5H2;
InChIKeyOEVAFGMNQXNXIS-UHFFFAOYSA-N
XLogP2.08
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze CID 172780589 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 115002956
5-methyl-1-pyridin-2-ylhexan-1-ol
CID 83158842
2-chloro-1-pyridin-2-ylethanol
CID 22145518
3-amino-3-methyl-1-pyridin-2-ylbutan-1-ol
CID 82408899
4-hydroxy-4-pyridin-2-ylbutanal
CID 54060730
4,4,4-trifluoro-1-(5-fluoro-2-pyridinyl)butan-1-ol
CID 79722278
1,2-dipyridin-2-ylethanol
CID 11458306
1,1,1,4-tetrafluoro-3-pyridin-2-ylbutan-2-ol
CID 176556814
3-[(3R)-3-hydroxy-3-pyridin-2-ylpropyl]benzene-1,2-diol
CID 129382233
(2-hydroxy-2-pyridin-2-ylethyl)-oxidoazanium
CID 167327930
3-amino-1-pyridin-2-ylbutan-1-ol
CID 151032283
4,4,4-trifluoro-1-quinolin-8-ylbutan-1-ol
CID 64566378

Frequently Asked Questions

What is the IUPAC name of CID 172780589?
The IUPAC name of CID 172780589 (CID 172780589) is not available.
What is the SMILES notation for CID 172780589?
The canonical SMILES for CID 172780589 is OC(CCC(F)(F)F)c1ccccn1.[Mg].
What is the InChIKey of CID 172780589?
The InChIKey is OEVAFGMNQXNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO.Mg/c10-9(11,12)5-4-8(14)7-3-1-2-6-13-7;/h1-3,6,8,14H,4-5H2;.
What are the key properties of CID 172780589?
CID 172780589 has a molecular weight of 229.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172780589 is sourced from PubChem (CID 172780589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).