3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine

C10H12F3N3O2 — CID 3091255

IUPAC3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCNc1c(N)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O2/c1-2-3-15-9-7(14)4-6(10(11,12)13)5-8(9)16(17)18/h4-5,15H,2-3,14H2,1H3
InChIKeyKQJZKEGXWMFEER-UHFFFAOYSA-N
MW263.22 g/mol
LogP3.02
Rot. Bonds4

About 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine

3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 3091255) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID3091255
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCNc1c(N)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O2/c1-2-3-15-9-7(14)4-6(10(11,12)13)5-8(9)16(17)18/h4-5,15H,2-3,14H2,1H3
InChIKeyKQJZKEGXWMFEER-UHFFFAOYSA-N
XLogP3.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine 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-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine (CID 3091255) is 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine is CCCNc1c(N)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is KQJZKEGXWMFEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-2-3-15-9-7(14)4-6(10(11,12)13)5-8(9)16(17)18/h4-5,15H,2-3,14H2,1H3.
What are the key properties of 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine?
3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 263.22 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 3091255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).