4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine

C13H7F3N4O2S — CID 2821576

IUPAC4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nsnc12
InChIInChI=1S/C13H7F3N4O2S/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H
InChIKeyCPJZXIVRWUWBPS-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.36
Rot. Bonds3

About 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine

4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine (PubChem CID 2821576) has the molecular formula C13H7F3N4O2S and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
PubChem CID2821576
Molecular FormulaC13H7F3N4O2S
Molecular Weight340.29 g/mol
Exact Mass340.02
IUPAC Name4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nsnc12
InChIInChI=1S/C13H7F3N4O2S/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H
InChIKeyCPJZXIVRWUWBPS-UHFFFAOYSA-N
XLogP4.36
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
4-nitro-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-5-amine
CID 21234441
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23485924
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine?
The IUPAC name of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine (CID 2821576) is 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine?
The canonical SMILES for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(C(F)(F)F)c2)ccc2nsnc12.
What is the InChIKey of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine?
The InChIKey is CPJZXIVRWUWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2S/c14-13(15,16)7-2-1-3-8(6-7)17-10-5-4-9-11(19-23-18-9)12(10)20(21)22/h1-6,17H.
What are the key properties of 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine?
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine has a molecular weight of 340.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 2821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).