N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

C21H15F3N2O5 — CID 1341626

IUPACN-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15F3N2O5/c1-30-16-6-8-17(9-7-16)31-19-10-5-14(21(22,23)24)12-18(19)25-20(27)13-3-2-4-15(11-13)26(28)29/h2-12H,1H3,(H,25,27)
InChIKeyUHFSSNVGNAZXQJ-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.67
Rot. Bonds6

About N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide

N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 1341626) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID1341626
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC NameN-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15F3N2O5/c1-30-16-6-8-17(9-7-16)31-19-10-5-14(21(22,23)24)12-18(19)25-20(27)13-3-2-4-15(11-13)26(28)29/h2-12H,1H3,(H,25,27)
InChIKeyUHFSSNVGNAZXQJ-UHFFFAOYSA-N
XLogP5.67
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 2985479
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569
N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3,5-dimethylbenzamide
CID 7918318
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
3-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 4880939

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 1341626) is N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is UHFSSNVGNAZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c1-30-16-6-8-17(9-7-16)31-19-10-5-14(21(22,23)24)12-18(19)25-20(27)13-3-2-4-15(11-13)26(28)29/h2-12H,1H3,(H,25,27).
What are the key properties of N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide?
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 432.35 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1341626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).