CID 58450281

C9H13F3O — CID 58450281

IUPAC—
SMILES[CH]OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h1,7-8H,2-6H2
InChIKeyASGDLWONBYVYGN-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.18
Rot. Bonds2

About CID 58450281

CID 58450281 (PubChem CID 58450281) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol.

Molecular Properties

Compound NameCID 58450281
PubChem CID58450281
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name—
SMILES[CH]OC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h1,7-8H,2-6H2
InChIKeyASGDLWONBYVYGN-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze CID 58450281 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58450281?
The IUPAC name of CID 58450281 (CID 58450281) is not available.
What is the SMILES notation for CID 58450281?
The canonical SMILES for CID 58450281 is [CH]OC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of CID 58450281?
The InChIKey is ASGDLWONBYVYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-13-8(9(10,11)12)7-5-3-2-4-6-7/h1,7-8H,2-6H2.
What are the key properties of CID 58450281?
CID 58450281 has a molecular weight of 194.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58450281 is sourced from PubChem (CID 58450281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).