N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline

C16H15F3N2O3 — CID 2902105

IUPACN-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O3/c1-11-3-2-4-13(9-11)24-8-7-20-14-6-5-12(16(17,18)19)10-15(14)21(22)23/h2-6,9-10,20H,7-8H2,1H3
InChIKeyQXKDMLJBKKKNKX-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.41
Rot. Bonds6

About N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline

N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 2902105) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID2902105
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1cccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O3/c1-11-3-2-4-13(9-11)24-8-7-20-14-6-5-12(16(17,18)19)10-15(14)21(22)23/h2-6,9-10,20H,7-8H2,1H3
InChIKeyQXKDMLJBKKKNKX-UHFFFAOYSA-N
XLogP4.41
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 2902105) is N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1cccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is QXKDMLJBKKKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-11-3-2-4-13(9-11)24-8-7-20-14-6-5-12(16(17,18)19)10-15(14)21(22)23/h2-6,9-10,20H,7-8H2,1H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 340.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2902105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).