2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C7H6F3N3O4 — CID 88738014

IUPAC2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=C([N+](=O)[O-])CC([N+](=O)[O-])(C(F)(F)F)C=C1
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)6(13(16)17)2-1-4(11)5(3-6)12(14)15/h1-2H,3,11H2
InChIKeyUQLLBCDNAPEUSW-UHFFFAOYSA-N
MW253.14 g/mol
LogP0.97
Rot. Bonds2

About 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 88738014) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID88738014
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=C([N+](=O)[O-])CC([N+](=O)[O-])(C(F)(F)F)C=C1
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)6(13(16)17)2-1-4(11)5(3-6)12(14)15/h1-2H,3,11H2
InChIKeyUQLLBCDNAPEUSW-UHFFFAOYSA-N
XLogP0.97
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-Chloro-4-nitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 153717154
4-Nitro-5-(trifluoromethyl)cyclohexa-2,4-diene-1,1-diamine
CID 169707297
2,5-Difluoro-1,5-dinitrocyclohexa-1,3-diene
CID 172810782
5,6-Difluoro-5-methyl-1,2-dinitrocyclohexa-1,3-diene
CID 175910011
2-Nitro-4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 154521618
4-Nitro-2-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 154521619
4-Methyl-2-nitrocyclohexa-1,5-diene-1,4-diamine
CID 152780063
1-Methyl-4-nitrocyclohexa-3,5-diene-1,3-diamine
CID 153756571
4-Methyl-2,4-dinitrocyclohexa-1,5-dien-1-amine
CID 176199384

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 88738014) is 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is NC1=C([N+](=O)[O-])CC([N+](=O)[O-])(C(F)(F)F)C=C1.
What is the InChIKey of 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is UQLLBCDNAPEUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4/c8-7(9,10)6(13(16)17)2-1-4(11)5(3-6)12(14)15/h1-2H,3,11H2.
What are the key properties of 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 253.14 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 88738014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).