3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine

C7H8F2N2O2 — CID 142791001

IUPAC3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1(F)C=C(F)C=C(N)C1[N+](=O)[O-]
InChIInChI=1S/C7H8F2N2O2/c1-7(9)3-4(8)2-5(10)6(7)11(12)13/h2-3,6H,10H2,1H3
InChIKeyJBTPYEBAGGAMBY-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.07
Rot. Bonds1

About 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine

3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine (PubChem CID 142791001) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine
PubChem CID142791001
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1(F)C=C(F)C=C(N)C1[N+](=O)[O-]
InChIInChI=1S/C7H8F2N2O2/c1-7(9)3-4(8)2-5(10)6(7)11(12)13/h2-3,6H,10H2,1H3
InChIKeyJBTPYEBAGGAMBY-UHFFFAOYSA-N
XLogP1.07
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine (CID 142791001) is 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine is CC1(F)C=C(F)C=C(N)C1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine?
The InChIKey is JBTPYEBAGGAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-7(9)3-4(8)2-5(10)6(7)11(12)13/h2-3,6H,10H2,1H3.
What are the key properties of 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine?
3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine has a molecular weight of 190.15 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-5-methyl-6-nitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 142791001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).