N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine

C13H20F2N2O2S — CID 107844931

IUPACN'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
SMILESNCCCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H20F2N2O2S/c14-13(15)20(18,19)12-8-4-3-7-11(12)17-10-6-2-1-5-9-16/h3-4,7-8,13,17H,1-2,5-6,9-10,16H2
InChIKeyACUYXFAXEJBUAN-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.61
Rot. Bonds9

About N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine

N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine (PubChem CID 107844931) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
PubChem CID107844931
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC NameN'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
SMILESNCCCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H20F2N2O2S/c14-13(15)20(18,19)12-8-4-3-7-11(12)17-10-6-2-1-5-9-16/h3-4,7-8,13,17H,1-2,5-6,9-10,16H2
InChIKeyACUYXFAXEJBUAN-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine 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

3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514
2-(6-aminohexylamino)-N-methylbenzenesulfonamide
CID 107845260
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
CID 43455408
2-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 63194149
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
2-(difluoromethylsulfonyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]aniline
CID 133300118

Frequently Asked Questions

What is the IUPAC name of N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine?
The IUPAC name of N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine (CID 107844931) is N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine is NCCCCCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine?
The InChIKey is ACUYXFAXEJBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c14-13(15)20(18,19)12-8-4-3-7-11(12)17-10-6-2-1-5-9-16/h3-4,7-8,13,17H,1-2,5-6,9-10,16H2.
What are the key properties of N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine?
N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine has a molecular weight of 306.38 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine is sourced from PubChem (CID 107844931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).