N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine

C12H16F4N2O2S — CID 62893183

IUPACN-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
SMILESCCNCCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F4N2O2S/c1-2-17-6-3-7-18-10-5-4-9(13)8-11(10)21(19,20)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyJGNLCSMVGHTLLO-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.53
Rot. Bonds7

About N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine

N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine (PubChem CID 62893183) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
PubChem CID62893183
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC NameN-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
SMILESCCNCCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F4N2O2S/c1-2-17-6-3-7-18-10-5-4-9(13)8-11(10)21(19,20)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyJGNLCSMVGHTLLO-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 133347454
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethylacetamide
CID 62867932
1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
CID 133283161
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
CID 64645454
4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine (CID 62893183) is N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine is CCNCCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine?
The InChIKey is JGNLCSMVGHTLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-2-17-6-3-7-18-10-5-4-9(13)8-11(10)21(19,20)12(14,15)16/h4-5,8,17-18H,2-3,6-7H2,1H3.
What are the key properties of N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine?
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine has a molecular weight of 328.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 62893183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).