3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline

C14H11F3N2O3 — CID 67958753

IUPAC3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccccc1-c1c(C(F)(F)F)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-22-11-5-3-2-4-8(11)12-9(14(15,16)17)6-7-10(18)13(12)19(20)21/h2-7H,18H2,1H3
InChIKeySSBJYHGQGQEYPW-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.87
Rot. Bonds3

About 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline

3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 67958753) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID67958753
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccccc1-c1c(C(F)(F)F)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-22-11-5-3-2-4-8(11)12-9(14(15,16)17)6-7-10(18)13(12)19(20)21/h2-7H,18H2,1H3
InChIKeySSBJYHGQGQEYPW-UHFFFAOYSA-N
XLogP3.87
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.87
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'}

Analyze 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (CID 67958753) is 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is COc1ccccc1-c1c(C(F)(F)F)ccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is SSBJYHGQGQEYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-11-5-3-2-4-8(11)12-9(14(15,16)17)6-7-10(18)13(12)19(20)21/h2-7H,18H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 312.25 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 67958753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).