2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

C7H8F3N3O2 — CID 154521618

IUPAC2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=C([N+](=O)[O-])CC(N)(C(F)(F)F)C=C1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)6(12)2-1-4(11)5(3-6)13(14)15/h1-2H,3,11-12H2
InChIKeyJEXBGCMVPHCIKM-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.65
Rot. Bonds1

About 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 154521618) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID154521618
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=C([N+](=O)[O-])CC(N)(C(F)(F)F)C=C1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)6(12)2-1-4(11)5(3-6)13(14)15/h1-2H,3,11-12H2
InChIKeyJEXBGCMVPHCIKM-UHFFFAOYSA-N
XLogP0.65
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (CID 154521618) is 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is NC1=C([N+](=O)[O-])CC(N)(C(F)(F)F)C=C1.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is JEXBGCMVPHCIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)6(12)2-1-4(11)5(3-6)13(14)15/h1-2H,3,11-12H2.
What are the key properties of 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 223.15 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154521618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).