1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine

C9H11F3N2O2S — CID 703518

IUPAC1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1N
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
InChIKeyZMFHNBBXTFOMNX-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.99
Rot. Bonds3

About 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine

1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine (PubChem CID 703518) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
PubChem CID703518
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1N
InChIInChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
InChIKeyZMFHNBBXTFOMNX-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-amino-4-(ethylamino)benzenesulfonate
CID 23463543
2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
CID 143086090
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107150923
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 115358157

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The IUPAC name of 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine (CID 703518) is 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine is CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1N.
What is the InChIKey of 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
The InChIKey is ZMFHNBBXTFOMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3.
What are the key properties of 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine?
1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine has a molecular weight of 268.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine is sourced from PubChem (CID 703518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).