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

C14H11F3N2O3 — CID 2837993

IUPACN-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O3/c1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3
InChIKeyZRUDCDLVWYLZRI-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.37
Rot. Bonds4

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

N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 2837993) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID2837993
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC NameN-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O3/c1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3
InChIKeyZRUDCDLVWYLZRI-UHFFFAOYSA-N
XLogP4.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (CID 2837993) is N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is ZRUDCDLVWYLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-11-5-3-10(4-6-11)18-12-7-2-9(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 312.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2837993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).