(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine

C12H18F2N2S — CID 87257662

IUPAC(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESN[C@H](CCNCC(F)F)CSc1ccccc1
InChIInChI=1S/C12H18F2N2S/c13-12(14)8-16-7-6-10(15)9-17-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9,15H2/t10-/m1/s1
InChIKeyZFSQDYLARUQPOP-SNVBAGLBSA-N
MW260.35 g/mol
LogP2.35
Rot. Bonds8

About (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine

(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 87257662) has the molecular formula C12H18F2N2S and a molecular weight of 260.35 g/mol. Its IUPAC name is (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
PubChem CID87257662
Molecular FormulaC12H18F2N2S
Molecular Weight260.35 g/mol
Exact Mass260.12
IUPAC Name(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESN[C@H](CCNCC(F)F)CSc1ccccc1
InChIInChI=1S/C12H18F2N2S/c13-12(14)8-16-7-6-10(15)9-17-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9,15H2/t10-/m1/s1
InChIKeyZFSQDYLARUQPOP-SNVBAGLBSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine 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 (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine (CID 87257662) is (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine is N[C@H](CCNCC(F)F)CSc1ccccc1.
What is the InChIKey of (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is ZFSQDYLARUQPOP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18F2N2S/c13-12(14)8-16-7-6-10(15)9-17-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9,15H2/t10-/m1/s1.
What are the key properties of (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine?
(3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 260.35 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-(2,2-difluoroethyl)-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 87257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).