N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine

C15H9F3N2O2S — CID 141007017

IUPACN-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc2ccccc2s1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-5-6-11(12(8-10)20(21)22)19-14-7-9-3-1-2-4-13(9)23-14/h1-8,19H
InChIKeySTAZFHVLHQYLAB-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.57
Rot. Bonds3

About N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine

N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine (PubChem CID 141007017) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
PubChem CID141007017
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC NameN-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc2ccccc2s1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-5-6-11(12(8-10)20(21)22)19-14-7-9-3-1-2-4-13(9)23-14/h1-8,19H
InChIKeySTAZFHVLHQYLAB-UHFFFAOYSA-N
XLogP5.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.57
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'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 29409626
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
5-fluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 55439102
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
N'-[2-nitro-4-(trifluoromethyl)phenyl]quinoline-2-carbohydrazide
CID 29409127
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine (CID 141007017) is N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cc2ccccc2s1.
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine?
The InChIKey is STAZFHVLHQYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)10-5-6-11(12(8-10)20(21)22)19-14-7-9-3-1-2-4-13(9)23-14/h1-8,19H.
What are the key properties of N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine?
N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine has a molecular weight of 338.31 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine is sourced from PubChem (CID 141007017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).