3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C11H12F3N3O2 — CID 80815777

IUPAC3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cccc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)6-16(7-4-5-7)9-3-1-2-8(15)10(9)17(18)19/h1-3,7H,4-6,15H2
InChIKeyLBFHTFLHFDAJEA-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.71
Rot. Bonds4

About 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 80815777) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID80815777
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cccc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)6-16(7-4-5-7)9-3-1-2-8(15)10(9)17(18)19/h1-3,7H,4-6,15H2
InChIKeyLBFHTFLHFDAJEA-UHFFFAOYSA-N
XLogP2.71
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 80815777) is 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is Nc1cccc(N(CC(F)(F)F)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is LBFHTFLHFDAJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)6-16(7-4-5-7)9-3-1-2-8(15)10(9)17(18)19/h1-3,7H,4-6,15H2.
What are the key properties of 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 275.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 80815777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).