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

C14H11F3N2O3 — CID 2846846

IUPACN-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccccc1Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-22-13-5-3-2-4-11(13)18-10-7-6-9(14(15,16)17)8-12(10)19(20)21/h2-8,18H,1H3
InChIKeyCNJVWDMOROJUHE-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.37
Rot. Bonds4

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

N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 2846846) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID2846846
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC NameN-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccccc1Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O3/c1-22-13-5-3-2-4-11(13)18-10-7-6-9(14(15,16)17)8-12(10)19(20)21/h2-8,18H,1H3
InChIKeyCNJVWDMOROJUHE-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-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline (CID 2846846) is N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is COc1ccccc1Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is CNJVWDMOROJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-13-5-3-2-4-11(13)18-10-7-6-9(14(15,16)17)8-12(10)19(20)21/h2-8,18H,1H3.
What are the key properties of N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(2-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-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).