N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline

C12H11F3N4O2 — CID 65232036

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)10-5-8(1-2-11(10)19(20)21)17-4-3-9-6-16-7-18-9/h1-2,5-7,17H,3-4H2,(H,16,18)
InChIKeyYVYKDWJYVPHCPK-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline

N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 65232036) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID65232036
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)10-5-8(1-2-11(10)19(20)21)17-4-3-9-6-16-7-18-9/h1-2,5-7,17H,3-4H2,(H,16,18)
InChIKeyYVYKDWJYVPHCPK-UHFFFAOYSA-N
XLogP2.99
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline (CID 65232036) is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1C(F)(F)F.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is YVYKDWJYVPHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)10-5-8(1-2-11(10)19(20)21)17-4-3-9-6-16-7-18-9/h1-2,5-7,17H,3-4H2,(H,16,18).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 300.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 65232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).