3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane

C11H15F3N2OS — CID 169266565

IUPAC3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane
SMILESCC.Nc1ccc(F)c(S(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C9H9F3N2OS.C2H6/c10-7-2-1-6(13)3-8(7)16(15)14-4-9(11,12)5-14;1-2/h1-3H,4-5,13H2;1-2H3
InChIKeyRVUAYPCODWOVAW-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.41
Rot. Bonds2

About 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane

3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane (PubChem CID 169266565) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane
PubChem CID169266565
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane
SMILESCC.Nc1ccc(F)c(S(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C9H9F3N2OS.C2H6/c10-7-2-1-6(13)3-8(7)16(15)14-4-9(11,12)5-14;1-2/h1-3H,4-5,13H2;1-2H3
InChIKeyRVUAYPCODWOVAW-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane with MolForge

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

Launch Full Analysis

Related Compounds

ethane;4-fluoro-3-methylaniline
CID 142250330
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210518
3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline
CID 79678452
1-(5-amino-2-fluorophenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62930708
4-fluoro-3-propan-2-ylaniline
CID 45090554
2,5-diaminobenzenesulfinate
CID 57291040
(4-amino-2-methoxyphenyl)-(3,3-difluoroazetidin-1-yl)methanone
CID 172647128
N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 103355524
(6R)-6-(5-amino-2-fluorophenyl)-5,5-difluoro-3,6-dimethyl-3-methylsulfonyl-4H-pyridin-2-amine
CID 126733753
4-methyl-3-methylsulfinylaniline
CID 79006286
3-(3,3-difluoropyrrolidin-1-yl)sulfonyl-4-methylaniline
CID 138986657
(6S)-6-(5-amino-2-fluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 141279779

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane (CID 169266565) is 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane is CC.Nc1ccc(F)c(S(=O)N2CC(F)(F)C2)c1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane?
The InChIKey is RVUAYPCODWOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS.C2H6/c10-7-2-1-6(13)3-8(7)16(15)14-4-9(11,12)5-14;1-2/h1-3H,4-5,13H2;1-2H3.
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane?
3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane has a molecular weight of 280.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)sulfinyl-4-fluoroaniline;ethane is sourced from PubChem (CID 169266565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).