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

C14H11F3N2O2 — CID 3090532

IUPACN-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O2/c1-9-2-5-11(6-3-9)18-12-7-4-10(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3
InChIKeyJYYZOLCVLGHSNW-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.67
Rot. Bonds3

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

N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3090532) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3090532
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11F3N2O2/c1-9-2-5-11(6-3-9)18-12-7-4-10(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3
InChIKeyJYYZOLCVLGHSNW-UHFFFAOYSA-N
XLogP4.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
CID 12877485
N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
CID 5144454
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline (CID 3090532) is N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline is Cc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is JYYZOLCVLGHSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-9-2-5-11(6-3-9)18-12-7-4-10(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3.
What are the key properties of N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 296.25 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3090532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).