2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline

C18H14F3N3O3 — CID 4000257

IUPAC2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1cccc2cccnc12
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-9-10-27-16-5-1-3-12-4-2-8-23-17(12)16/h1-8,11,22H,9-10H2
InChIKeyMBAUGHRDPOKDJS-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.65
Rot. Bonds6

About 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline

2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline (PubChem CID 4000257) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline
PubChem CID4000257
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1cccc2cccnc12
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-9-10-27-16-5-1-3-12-4-2-8-23-17(12)16/h1-8,11,22H,9-10H2
InChIKeyMBAUGHRDPOKDJS-UHFFFAOYSA-N
XLogP4.65
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline (CID 4000257) is 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOc1cccc2cccnc12.
What is the InChIKey of 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline?
The InChIKey is MBAUGHRDPOKDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-18(20,21)13-6-7-14(15(11-13)24(25)26)22-9-10-27-16-5-1-3-12-4-2-8-23-17(12)16/h1-8,11,22H,9-10H2.
What are the key properties of 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline?
2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline has a molecular weight of 377.32 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-quinolin-8-yloxyethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4000257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).