N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

C14H11F3N2O2S — CID 78885472

IUPACN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2SC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)22-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)19(20)21/h1-8,18H,9H2
InChIKeyGWNWRXNDWSEKMM-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.82
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 78885472) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID78885472
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2SC(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2S/c15-14(16,17)22-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)19(20)21/h1-8,18H,9H2
InChIKeyGWNWRXNDWSEKMM-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.82
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-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676714
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 78885472) is N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is O=[N+]([O-])c1cccc(CNc2ccccc2SC(F)(F)F)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is GWNWRXNDWSEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c15-14(16,17)22-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)19(20)21/h1-8,18H,9H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 328.32 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 78885472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).