4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline

C20H21F3N2O3 — CID 166786757

IUPAC4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
SMILESCNc1ccc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N2O3/c1-24-18-9-7-15(11-19(18)25(26)27)28-12-13-6-8-16(14-4-2-3-5-14)17(10-13)20(21,22)23/h6-11,14,24H,2-5,12H2,1H3
InChIKeyMBJSUHVTKQUXCY-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.89
Rot. Bonds6

About 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline

4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline (PubChem CID 166786757) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
PubChem CID166786757
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline
SMILESCNc1ccc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21F3N2O3/c1-24-18-9-7-15(11-19(18)25(26)27)28-12-13-6-8-16(14-4-2-3-5-14)17(10-13)20(21,22)23/h6-11,14,24H,2-5,12H2,1H3
InChIKeyMBJSUHVTKQUXCY-UHFFFAOYSA-N
XLogP5.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-(methylamino)phenyl]-3-formyl-6-oxohexanoic acid
CID 145219049
1-cyclopentyl-4-[(3-methoxy-4-methylphenyl)methoxy]-2-(trifluoromethyl)benzene
CID 146669877
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
N-methyl-2-nitro-4-(pyridin-4-ylmethoxy)aniline
CID 66623516
[4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-propan-2-ylphenyl]methanol
CID 146669389
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
N-methyl-4-[(2-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62193038
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline (CID 166786757) is 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline is CNc1ccc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline?
The InChIKey is MBJSUHVTKQUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-24-18-9-7-15(11-19(18)25(26)27)28-12-13-6-8-16(14-4-2-3-5-14)17(10-13)20(21,22)23/h6-11,14,24H,2-5,12H2,1H3.
What are the key properties of 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline?
4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline has a molecular weight of 394.39 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-N-methyl-2-nitroaniline is sourced from PubChem (CID 166786757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).