2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate

C11H11Cl2F3N2O4S — CID 174832456

IUPAC2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate
SMILESCCOC(=O)CN=S(=O)=O.Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4Cl2F3N.C4H7NO4S/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;1-2-9-4(6)3-5-10(7)8/h1-2H,13H2;2-3H2,1H3
InChIKeyZQBQVEGVIUUGSM-UHFFFAOYSA-N
MW395.19 g/mol
LogP3.21
Rot. Bonds3

About 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate

2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate (PubChem CID 174832456) has the molecular formula C11H11Cl2F3N2O4S and a molecular weight of 395.19 g/mol. Its IUPAC name is 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate.

Molecular Properties

Compound Name2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate
PubChem CID174832456
Molecular FormulaC11H11Cl2F3N2O4S
Molecular Weight395.19 g/mol
Exact Mass393.98
IUPAC Name2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate
SMILESCCOC(=O)CN=S(=O)=O.Nc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4Cl2F3N.C4H7NO4S/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;1-2-9-4(6)3-5-10(7)8/h1-2H,13H2;2-3H2,1H3
InChIKeyZQBQVEGVIUUGSM-UHFFFAOYSA-N
XLogP3.21
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
CID 71606958
ethyl 2-[2-chloro-N-methyl-4-(trifluoromethyl)anilino]acetate
CID 91410981
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[2-chloro-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134653331
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
[2-amino-3-chloro-5-(trifluoromethyl)phenyl]methanol
CID 119020502

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate?
The IUPAC name of 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate (CID 174832456) is 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate.
What is the SMILES notation for 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate?
The canonical SMILES for 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate is CCOC(=O)CN=S(=O)=O.Nc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate?
The InChIKey is ZQBQVEGVIUUGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2F3N.C4H7NO4S/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;1-2-9-4(6)3-5-10(7)8/h1-2H,13H2;2-3H2,1H3.
What are the key properties of 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate?
2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate has a molecular weight of 395.19 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(trifluoromethyl)aniline;ethyl 2-(sulfonylamino)acetate is sourced from PubChem (CID 174832456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).