2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol

C13H17F3N2O — CID 123507108

IUPAC2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol
SMILESCc1cc(N)cc(C(N)(C(F)F)C2CCC2O)c1F
InChIInChI=1S/C13H17F3N2O/c1-6-4-7(17)5-9(11(6)14)13(18,12(15)16)8-2-3-10(8)19/h4-5,8,10,12,19H,2-3,17-18H2,1H3
InChIKeyUZESARRYGRXESQ-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.91
Rot. Bonds3

About 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol

2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol (PubChem CID 123507108) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol
PubChem CID123507108
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol
SMILESCc1cc(N)cc(C(N)(C(F)F)C2CCC2O)c1F
InChIInChI=1S/C13H17F3N2O/c1-6-4-7(17)5-9(11(6)14)13(18,12(15)16)8-2-3-10(8)19/h4-5,8,10,12,19H,2-3,17-18H2,1H3
InChIKeyUZESARRYGRXESQ-UHFFFAOYSA-N
XLogP1.91
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-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 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol?
The IUPAC name of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol (CID 123507108) is 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol.
What is the SMILES notation for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol?
The canonical SMILES for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol is Cc1cc(N)cc(C(N)(C(F)F)C2CCC2O)c1F.
What is the InChIKey of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol?
The InChIKey is UZESARRYGRXESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-6-4-7(17)5-9(11(6)14)13(18,12(15)16)8-2-3-10(8)19/h4-5,8,10,12,19H,2-3,17-18H2,1H3.
What are the key properties of 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol?
2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol has a molecular weight of 274.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(5-amino-2-fluoro-3-methylphenyl)-2,2-difluoroethyl]cyclobutan-1-ol is sourced from PubChem (CID 123507108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).