5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline

C11H13F3N2O3 — CID 154134318

IUPAC5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCNc1cc(OCC)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-3-15-8-6-10(19-4-2)7(11(12,13)14)5-9(8)16(17)18/h5-6,15H,3-4H2,1-2H3
InChIKeyWIMYPTRIALUDSI-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.44
Rot. Bonds5

About 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline

5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 154134318) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID154134318
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCNc1cc(OCC)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-3-15-8-6-10(19-4-2)7(11(12,13)14)5-9(8)16(17)18/h5-6,15H,3-4H2,1-2H3
InChIKeyWIMYPTRIALUDSI-UHFFFAOYSA-N
XLogP3.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline
CID 54390541
butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate
CID 54265902
(4,5-diethoxy-2-nitrophenyl)hydrazine
CID 60920771
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
N-ethyl-5-methoxy-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486309
1-ethoxy-5-nitro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003817
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
2-ethoxy-N-ethyl-5-(trifluoromethyl)aniline
CID 82262859
4-(ethylamino)-5-nitrophthalic acid
CID 4244645

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline (CID 154134318) is 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline is CCNc1cc(OCC)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is WIMYPTRIALUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-3-15-8-6-10(19-4-2)7(11(12,13)14)5-9(8)16(17)18/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline?
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 278.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 154134318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).