2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline

C13H8F3IN2O2 — CID 50994280

IUPAC2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
SMILESNc1c(I)cc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3IN2O2/c14-13(15,16)9-4-2-1-3-8(9)7-5-10(17)12(18)11(6-7)19(20)21/h1-6H,18H2
InChIKeyMPTPIESXBIYCER-UHFFFAOYSA-N
MW408.12 g/mol
LogP4.47
Rot. Bonds2

About 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline

2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline (PubChem CID 50994280) has the molecular formula C13H8F3IN2O2 and a molecular weight of 408.12 g/mol. Its IUPAC name is 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
PubChem CID50994280
Molecular FormulaC13H8F3IN2O2
Molecular Weight408.12 g/mol
Exact Mass407.96
IUPAC Name2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
SMILESNc1c(I)cc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3IN2O2/c14-13(15,16)9-4-2-1-3-8(9)7-5-10(17)12(18)11(6-7)19(20)21/h1-6H,18H2
InChIKeyMPTPIESXBIYCER-UHFFFAOYSA-N
XLogP4.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.12
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline (CID 50994280) is 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline is Nc1c(I)cc(-c2ccccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline?
The InChIKey is MPTPIESXBIYCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3IN2O2/c14-13(15,16)9-4-2-1-3-8(9)7-5-10(17)12(18)11(6-7)19(20)21/h1-6H,18H2.
What are the key properties of 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline?
2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline has a molecular weight of 408.12 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 50994280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).