CID 59280589

C9H9F3NO — CID 59280589

IUPAC—
SMILES[CH2-][NH+]Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3NO/c1-13-6-7-2-4-8(5-3-7)14-9(10,11)12/h2-5,13H,1,6H2
InChIKeyVYBCHVJPVGEJBH-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.23
Rot. Bonds3

About CID 59280589

CID 59280589 (PubChem CID 59280589) has the molecular formula C9H9F3NO and a molecular weight of 204.17 g/mol.

Molecular Properties

Compound NameCID 59280589
PubChem CID59280589
Molecular FormulaC9H9F3NO
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Name—
SMILES[CH2-][NH+]Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3NO/c1-13-6-7-2-4-8(5-3-7)14-9(10,11)12/h2-5,13H,1,6H2
InChIKeyVYBCHVJPVGEJBH-UHFFFAOYSA-N
XLogP1.23
TPSA24.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59280589?
The IUPAC name of CID 59280589 (CID 59280589) is not available.
What is the SMILES notation for CID 59280589?
The canonical SMILES for CID 59280589 is [CH2-][NH+]Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 59280589?
The InChIKey is VYBCHVJPVGEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3NO/c1-13-6-7-2-4-8(5-3-7)14-9(10,11)12/h2-5,13H,1,6H2.
What are the key properties of CID 59280589?
CID 59280589 has a molecular weight of 204.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59280589 is sourced from PubChem (CID 59280589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).