cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol

C11H12F3NO2 — CID 139533346

IUPACcis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol
SMILESNc1ccc(O[C@H]2CC(F)(F)C[C@H]2O)c(F)c1
InChIInChI=1S/C11H12F3NO2/c12-7-3-6(15)1-2-9(7)17-10-5-11(13,14)4-8(10)16/h1-3,8,10,16H,4-5,15H2/t8-,10+/m1/s1
InChIKeyBPXOHGCTFQGANJ-SCZZXKLOSA-N
MW247.22 g/mol
LogP1.95
Rot. Bonds2

About cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol

cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol (PubChem CID 139533346) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol
PubChem CID139533346
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namecis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol
SMILESNc1ccc(O[C@H]2CC(F)(F)C[C@H]2O)c(F)c1
InChIInChI=1S/C11H12F3NO2/c12-7-3-6(15)1-2-9(7)17-10-5-11(13,14)4-8(10)16/h1-3,8,10,16H,4-5,15H2/t8-,10+/m1/s1
InChIKeyBPXOHGCTFQGANJ-SCZZXKLOSA-N
XLogP1.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol 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 cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol?
The IUPAC name of cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol (CID 139533346) is cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol is Nc1ccc(O[C@H]2CC(F)(F)C[C@H]2O)c(F)c1.
What is the InChIKey of cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol?
The InChIKey is BPXOHGCTFQGANJ-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-7-3-6(15)1-2-9(7)17-10-5-11(13,14)4-8(10)16/h1-3,8,10,16H,4-5,15H2/t8-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol?
cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol has a molecular weight of 247.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-amino-2-fluorophenoxy)-4,4-difluorocyclopentan-1-ol is sourced from PubChem (CID 139533346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).