3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol

C9H11ClF2N2O — CID 106167452

IUPAC3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol
SMILESNc1c(Cl)cccc1NCC(F)(F)CO
InChIInChI=1S/C9H11ClF2N2O/c10-6-2-1-3-7(8(6)13)14-4-9(11,12)5-15/h1-3,14-15H,4-5,13H2
InChIKeyWNIYBTVWLLUUHL-UHFFFAOYSA-N
MW236.65 g/mol
LogP1.96
Rot. Bonds4

About 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol

3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol (PubChem CID 106167452) has the molecular formula C9H11ClF2N2O and a molecular weight of 236.65 g/mol. Its IUPAC name is 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol
PubChem CID106167452
Molecular FormulaC9H11ClF2N2O
Molecular Weight236.65 g/mol
Exact Mass236.05
IUPAC Name3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol
SMILESNc1c(Cl)cccc1NCC(F)(F)CO
InChIInChI=1S/C9H11ClF2N2O/c10-6-2-1-3-7(8(6)13)14-4-9(11,12)5-15/h1-3,14-15H,4-5,13H2
InChIKeyWNIYBTVWLLUUHL-UHFFFAOYSA-N
XLogP1.96
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-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 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol (CID 106167452) is 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol is Nc1c(Cl)cccc1NCC(F)(F)CO.
What is the InChIKey of 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol?
The InChIKey is WNIYBTVWLLUUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2N2O/c10-6-2-1-3-7(8(6)13)14-4-9(11,12)5-15/h1-3,14-15H,4-5,13H2.
What are the key properties of 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol?
3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol has a molecular weight of 236.65 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-chloroanilino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106167452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).