3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline

C13H8F3IN2O2 — CID 22070727

IUPAC3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ccc(C(F)(F)F)c1I
InChIInChI=1S/C13H8F3IN2O2/c14-13(15,16)9-6-7-10(12(11(9)17)19(20)21)18-8-4-2-1-3-5-8/h1-7,18H
InChIKeyUMHORSXRVMFVCQ-UHFFFAOYSA-N
MW408.12 g/mol
LogP4.96
Rot. Bonds3

About 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline

3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline (PubChem CID 22070727) has the molecular formula C13H8F3IN2O2 and a molecular weight of 408.12 g/mol. Its IUPAC name is 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline
PubChem CID22070727
Molecular FormulaC13H8F3IN2O2
Molecular Weight408.12 g/mol
Exact Mass407.96
IUPAC Name3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ccc(C(F)(F)F)c1I
InChIInChI=1S/C13H8F3IN2O2/c14-13(15,16)9-6-7-10(12(11(9)17)19(20)21)18-8-4-2-1-3-5-8/h1-7,18H
InChIKeyUMHORSXRVMFVCQ-UHFFFAOYSA-N
XLogP4.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.12
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
2-methyl-5-nitro-N-phenylquinolin-6-amine
CID 10107642
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
4-anilino-3-nitrobenzoic acid
CID 3824366
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22526736
4-nitro-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazol-5-amine
CID 2821576
4-anilino-2,6-dimethyl-3-nitrobenzonitrile
CID 173209985
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline (CID 22070727) is 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline is O=[N+]([O-])c1c(Nc2ccccc2)ccc(C(F)(F)F)c1I.
What is the InChIKey of 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline?
The InChIKey is UMHORSXRVMFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3IN2O2/c14-13(15,16)9-6-7-10(12(11(9)17)19(20)21)18-8-4-2-1-3-5-8/h1-7,18H.
What are the key properties of 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline?
3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline has a molecular weight of 408.12 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 22070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).