2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

C16H15F3N4O3 — CID 2947577

IUPAC2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)13-9-12(23(25)26)4-5-14(13)21-7-6-20/h1-5,8-9,21H,6-7,20H2,(H,22,24)
InChIKeyMFLXQOPYJKYSQH-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.24
Rot. Bonds6

About 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 2947577) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID2947577
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)13-9-12(23(25)26)4-5-14(13)21-7-6-20/h1-5,8-9,21H,6-7,20H2,(H,22,24)
InChIKeyMFLXQOPYJKYSQH-UHFFFAOYSA-N
XLogP3.24
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.24
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 2947577) is 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is NCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MFLXQOPYJKYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c17-16(18,19)10-2-1-3-11(8-10)22-15(24)13-9-12(23(25)26)4-5-14(13)21-7-6-20/h1-5,8-9,21H,6-7,20H2,(H,22,24).
What are the key properties of 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 368.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2947577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).