1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine

C6H5F3N2O2 — CID 18472127

IUPAC1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C([N+](=O)[O-])=CC=C(F)C1F
InChIInChI=1S/C6H5F3N2O2/c7-3-1-2-4(11(12)13)6(9,10)5(3)8/h1-2,5H,10H2
InChIKeyICQRGNANNKJGPK-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.98
Rot. Bonds1

About 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine

1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine (PubChem CID 18472127) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
PubChem CID18472127
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C([N+](=O)[O-])=CC=C(F)C1F
InChIInChI=1S/C6H5F3N2O2/c7-3-1-2-4(11(12)13)6(9,10)5(3)8/h1-2,5H,10H2
InChIKeyICQRGNANNKJGPK-UHFFFAOYSA-N
XLogP0.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine (CID 18472127) is 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine is NC1(F)C([N+](=O)[O-])=CC=C(F)C1F.
What is the InChIKey of 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine?
The InChIKey is ICQRGNANNKJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-3-1-2-4(11(12)13)6(9,10)5(3)8/h1-2,5H,10H2.
What are the key properties of 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine?
1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine has a molecular weight of 194.11 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trifluoro-2-nitrocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 18472127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).