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

C8H10F3N3O2 — CID 67875626

IUPAC3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC([N+](=O)[O-])C(N)(CC(F)(F)F)C=C1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-7(13)2-1-5(12)3-6(7)14(15)16/h1-3,6H,4,12-13H2
InChIKeyHZOHKYUVRHPTTG-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.69
Rot. Bonds2

About 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine

3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 67875626) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID67875626
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC([N+](=O)[O-])C(N)(CC(F)(F)F)C=C1
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-7(13)2-1-5(12)3-6(7)14(15)16/h1-3,6H,4,12-13H2
InChIKeyHZOHKYUVRHPTTG-UHFFFAOYSA-N
XLogP0.69
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.69
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 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine (CID 67875626) is 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine is NC1=CC([N+](=O)[O-])C(N)(CC(F)(F)F)C=C1.
What is the InChIKey of 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is HZOHKYUVRHPTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)4-7(13)2-1-5(12)3-6(7)14(15)16/h1-3,6H,4,12-13H2.
What are the key properties of 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine?
3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 237.18 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 67875626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).