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

C17H17F3N2O3 — CID 2900608

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H17F3N2O3/c1-11-3-5-14(9-12(11)2)25-8-7-21-15-6-4-13(17(18,19)20)10-16(15)22(23)24/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyUXDYTZVZMAOUSA-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.72
Rot. Bonds6

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

N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 2900608) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID2900608
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H17F3N2O3/c1-11-3-5-14(9-12(11)2)25-8-7-21-15-6-4-13(17(18,19)20)10-16(15)22(23)24/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyUXDYTZVZMAOUSA-UHFFFAOYSA-N
XLogP4.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.72
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-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 2900608) is N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is UXDYTZVZMAOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-11-3-5-14(9-12(11)2)25-8-7-21-15-6-4-13(17(18,19)20)10-16(15)22(23)24/h3-6,9-10,21H,7-8H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 354.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2900608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).