5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline

C11H13F3N2O3 — CID 87658759

IUPAC5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline
SMILESCOCCc1cc(N)c(C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-6-9(11(12,13)14)8(15)5-7(3-4-19-2)10(6)16(17)18/h5H,3-4,15H2,1-2H3
InChIKeyTZFUDEBBMBATOY-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.69
Rot. Bonds4

About 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline

5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 87658759) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline
PubChem CID87658759
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline
SMILESCOCCc1cc(N)c(C(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-6-9(11(12,13)14)8(15)5-7(3-4-19-2)10(6)16(17)18/h5H,3-4,15H2,1-2H3
InChIKeyTZFUDEBBMBATOY-UHFFFAOYSA-N
XLogP2.69
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
3-fluoro-N-[2-(2-methoxyethyl)phenyl]-2-nitroaniline
CID 102907327
1-N-[2-(2-methoxyethyl)phenyl]-4-nitrobenzene-1,3-diamine
CID 106751907
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
3-(2-methoxyethylsulfanyl)-2-nitroaniline
CID 80884375
2-(2-methoxyethoxy)-6-methyl-3-nitro-4-(2,2,2-trifluoroethoxy)pyridine
CID 23110960
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
3,5-diethyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 150498422
2-(difluoromethyl)-4-methyl-3-nitro-6-(trifluoromethoxy)pyridine
CID 118837547
3-methoxypropan-1-amine;2-methyl-5-nitroaniline
CID 159209336
2,4,5-trimethyl-3-nitroaniline
CID 826113
3,5-difluoro-2-methoxy-4-nitroaniline
CID 138109611

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline (CID 87658759) is 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline is COCCc1cc(N)c(C(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is TZFUDEBBMBATOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6-9(11(12,13)14)8(15)5-7(3-4-19-2)10(6)16(17)18/h5H,3-4,15H2,1-2H3.
What are the key properties of 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline?
5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 278.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-3-methyl-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 87658759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).