[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

C14H12F3N3O3 — CID 152747971

IUPAC[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNC1C([N+](=O)[O-])=CC(C(F)(F)F)=CC1(N)C(=O)c1ccccc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)9-6-10(20(22)23)11(18)13(19,7-9)12(21)8-4-2-1-3-5-8/h1-7,11H,18-19H2
InChIKeyRHKSZSVHXUQKBS-UHFFFAOYSA-N
MW327.26 g/mol
LogP1.56
Rot. Bonds3

About [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 152747971) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID152747971
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESNC1C([N+](=O)[O-])=CC(C(F)(F)F)=CC1(N)C(=O)c1ccccc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)9-6-10(20(22)23)11(18)13(19,7-9)12(21)8-4-2-1-3-5-8/h1-7,11H,18-19H2
InChIKeyRHKSZSVHXUQKBS-UHFFFAOYSA-N
XLogP1.56
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
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'}

Analyze [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone 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 [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 152747971) is [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is NC1C([N+](=O)[O-])=CC(C(F)(F)F)=CC1(N)C(=O)c1ccccc1.
What is the InChIKey of [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is RHKSZSVHXUQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)9-6-10(20(22)23)11(18)13(19,7-9)12(21)8-4-2-1-3-5-8/h1-7,11H,18-19H2.
What are the key properties of [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
[1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 327.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-diamino-5-nitro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 152747971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).