4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline

C13H9F3N2O2S — CID 118723253

IUPAC4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)11-7-9(18(19)20)3-6-12(11)21-10-4-1-8(17)2-5-10/h1-7H,17H2
InChIKeyUWAMIZFSOCHSQL-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.35
Rot. Bonds3

About 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline

4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline (PubChem CID 118723253) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
PubChem CID118723253
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)11-7-9(18(19)20)3-6-12(11)21-10-4-1-8(17)2-5-10/h1-7H,17H2
InChIKeyUWAMIZFSOCHSQL-UHFFFAOYSA-N
XLogP4.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(p-Nitrophenylthio)aniline
CID 7566
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
2-(Benzylthio)-5-nitrobenzonitrile
CID 706765
[2-[2-(Carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate
CID 24938285
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
p-((p-Nitrophenyl)thio)toluene
CID 89869
[2-[2-(Carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706183
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfone
CID 236555
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfide
CID 634350
1-(Benzylsulfanyl)-4-nitrobenzene
CID 1485576
5-Amino-2-{[3-(trifluoromethyl)phenyl]-sulfanyl}benzenecarbonitrile
CID 2737738

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline (CID 118723253) is 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The canonical SMILES for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline is Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
The InChIKey is UWAMIZFSOCHSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)11-7-9(18(19)20)3-6-12(11)21-10-4-1-8(17)2-5-10/h1-7H,17H2.
What are the key properties of 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline?
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline has a molecular weight of 314.29 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 118723253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).