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

C16H15F3N2O4 — CID 3340140

IUPACN-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-24-12-3-5-13(6-4-12)25-9-8-20-14-7-2-11(16(17,18)19)10-15(14)21(22)23/h2-7,10,20H,8-9H2,1H3
InChIKeyCWBPGOGMOCQZEF-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.11
Rot. Bonds7

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

N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3340140) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3340140
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-24-12-3-5-13(6-4-12)25-9-8-20-14-7-2-11(16(17,18)19)10-15(14)21(22)23/h2-7,10,20H,8-9H2,1H3
InChIKeyCWBPGOGMOCQZEF-UHFFFAOYSA-N
XLogP4.11
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.11
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 N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 3340140) is N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is CWBPGOGMOCQZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-24-12-3-5-13(6-4-12)25-9-8-20-14-7-2-11(16(17,18)19)10-15(14)21(22)23/h2-7,10,20H,8-9H2,1H3.
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 356.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3340140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).