N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C16H15F3N2O4 — CID 31663943

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(OC)c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O4/c1-24-12-4-6-15(25-2)10(7-12)9-20-13-5-3-11(16(17,18)19)8-14(13)21(22)23/h3-8,20H,9H2,1-2H3
InChIKeySPWCQJNHASHIGD-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.24
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 31663943) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID31663943
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(OC)c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O4/c1-24-12-4-6-15(25-2)10(7-12)9-20-13-5-3-11(16(17,18)19)8-14(13)21(22)23/h3-8,20H,9H2,1-2H3
InChIKeySPWCQJNHASHIGD-UHFFFAOYSA-N
XLogP4.24
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 3630607
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-nitrophenol
CID 61036662
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 31663943) is N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(OC)c(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is SPWCQJNHASHIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-24-12-4-6-15(25-2)10(7-12)9-20-13-5-3-11(16(17,18)19)8-14(13)21(22)23/h3-8,20H,9H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 356.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 31663943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).