N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C15H13F3N2O3 — CID 4763987

IUPACN-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F3N2O3/c1-23-12-5-2-10(3-6-12)9-19-13-7-4-11(15(16,17)18)8-14(13)20(21)22/h2-8,19H,9H2,1H3
InChIKeyMXXVLZZQGGRYOL-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.23
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 4763987) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID4763987
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F3N2O3/c1-23-12-5-2-10(3-6-12)9-19-13-7-4-11(15(16,17)18)8-14(13)20(21)22/h2-8,19H,9H2,1H3
InChIKeyMXXVLZZQGGRYOL-UHFFFAOYSA-N
XLogP4.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.23
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

N-(4-methoxybenzyl)-2-nitroaniline
CID 2920606
2-methoxy-5-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 775272
N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2837993
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)urea
CID 2950314
N-[2-(2-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2900701
N-[2-(4-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2901871
N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2902105
2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 3262734
1,4-Dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111464
7-Methyl-1,4-dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111573
1,4-Dioxido-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111679
N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 2850102

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 4763987) is N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is MXXVLZZQGGRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-23-12-5-2-10(3-6-12)9-19-13-7-4-11(15(16,17)18)8-14(13)20(21)22/h2-8,19H,9H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 326.27 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4763987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).