4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline

C12H7ClF3N3O2 — CID 22114847

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline
SMILESNc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClF3N3O2/c13-8-4-7(12(14,15)16)5-18-11(8)6-1-2-9(17)10(3-6)19(20)21/h1-5H,17H2
InChIKeyUPUOHIIJZPWNBG-UHFFFAOYSA-N
MW317.65 g/mol
LogP3.91
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline (PubChem CID 22114847) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline
PubChem CID22114847
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline
SMILESNc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClF3N3O2/c13-8-4-7(12(14,15)16)5-18-11(8)6-1-2-9(17)10(3-6)19(20)21/h1-5H,17H2
InChIKeyUPUOHIIJZPWNBG-UHFFFAOYSA-N
XLogP3.91
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline (CID 22114847) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline is Nc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline?
The InChIKey is UPUOHIIJZPWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c13-8-4-7(12(14,15)16)5-18-11(8)6-1-2-9(17)10(3-6)19(20)21/h1-5H,17H2.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline has a molecular weight of 317.65 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-nitroaniline is sourced from PubChem (CID 22114847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).