sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

C7H11F3N2O4S — CID 67649793

IUPACsulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C(F)(F)F)C=C1.O=S(=O)(O)O
InChIInChI=1S/C7H9F3N2.H2O4S/c8-7(9,10)6(12)3-1-5(11)2-4-6;1-5(2,3)4/h1-3H,4,11-12H2;(H2,1,2,3,4)
InChIKeyJENCKUSEGPSECU-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.40
Rot. Bonds

About sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 67649793) has the molecular formula C7H11F3N2O4S and a molecular weight of 276.24 g/mol. Its IUPAC name is sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Namesulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID67649793
Molecular FormulaC7H11F3N2O4S
Molecular Weight276.24 g/mol
Exact Mass276.04
IUPAC Namesulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C(F)(F)F)C=C1.O=S(=O)(O)O
InChIInChI=1S/C7H9F3N2.H2O4S/c8-7(9,10)6(12)3-1-5(11)2-4-6;1-5(2,3)4/h1-3H,4,11-12H2;(H2,1,2,3,4)
InChIKeyJENCKUSEGPSECU-UHFFFAOYSA-N
XLogP0.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (CID 67649793) is sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(C(F)(F)F)C=C1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is JENCKUSEGPSECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2.H2O4S/c8-7(9,10)6(12)3-1-5(11)2-4-6;1-5(2,3)4/h1-3H,4,11-12H2;(H2,1,2,3,4).
What are the key properties of sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 276.24 g/mol, XLogP of 0.40, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 67649793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).