sulfuric acid;3-(trifluoromethyl)aniline

C7H8F3NO4S — CID 171926683

IUPACsulfuric acid;3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1.O=S(=O)(O)O
InChIInChI=1S/C7H6F3N.H2O4S/c8-7(9,10)5-2-1-3-6(11)4-5;1-5(2,3)4/h1-4H,11H2;(H2,1,2,3,4)
InChIKeyFGFBTMXXZOTTPK-UHFFFAOYSA-N
MW259.20 g/mol
LogP1.63
Rot. Bonds

About sulfuric acid;3-(trifluoromethyl)aniline

sulfuric acid;3-(trifluoromethyl)aniline (PubChem CID 171926683) has the molecular formula C7H8F3NO4S and a molecular weight of 259.20 g/mol. Its IUPAC name is sulfuric acid;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Namesulfuric acid;3-(trifluoromethyl)aniline
PubChem CID171926683
Molecular FormulaC7H8F3NO4S
Molecular Weight259.20 g/mol
Exact Mass259.01
IUPAC Namesulfuric acid;3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1.O=S(=O)(O)O
InChIInChI=1S/C7H6F3N.H2O4S/c8-7(9,10)5-2-1-3-6(11)4-5;1-5(2,3)4/h1-4H,11H2;(H2,1,2,3,4)
InChIKeyFGFBTMXXZOTTPK-UHFFFAOYSA-N
XLogP1.63
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

aniline;3-(trifluoromethyl)aniline
CID 160634583
hydrazine;sulfuric acid;trifluoromethylbenzene
CID 174887305
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
CID 70262336
CID 70262336
2-(3-aminophenyl)-2-fluoropropanoate
CID 86640274
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
CID 87669692
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
CID 131866586
CID 131866586

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;3-(trifluoromethyl)aniline?
The IUPAC name of sulfuric acid;3-(trifluoromethyl)aniline (CID 171926683) is sulfuric acid;3-(trifluoromethyl)aniline.
What is the SMILES notation for sulfuric acid;3-(trifluoromethyl)aniline?
The canonical SMILES for sulfuric acid;3-(trifluoromethyl)aniline is Nc1cccc(C(F)(F)F)c1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;3-(trifluoromethyl)aniline?
The InChIKey is FGFBTMXXZOTTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.H2O4S/c8-7(9,10)5-2-1-3-6(11)4-5;1-5(2,3)4/h1-4H,11H2;(H2,1,2,3,4).
What are the key properties of sulfuric acid;3-(trifluoromethyl)aniline?
sulfuric acid;3-(trifluoromethyl)aniline has a molecular weight of 259.20 g/mol, XLogP of 1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;3-(trifluoromethyl)aniline is sourced from PubChem (CID 171926683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).