3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine

C12H4Cl2F5N3O2 — CID 20538588

IUPAC3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Cl)c(F)nc(F)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H4Cl2F5N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21)
InChIKeyNJLMYRISUGEEKR-UHFFFAOYSA-N
MW388.08 g/mol
LogP5.34
Rot. Bonds3

About 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine

3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 20538588) has the molecular formula C12H4Cl2F5N3O2 and a molecular weight of 388.08 g/mol. Its IUPAC name is 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID20538588
Molecular FormulaC12H4Cl2F5N3O2
Molecular Weight388.08 g/mol
Exact Mass386.96
IUPAC Name3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Cl)c(F)nc(F)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H4Cl2F5N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21)
InChIKeyNJLMYRISUGEEKR-UHFFFAOYSA-N
XLogP5.34
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.08
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769708
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687532
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 20538588) is 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine is O=[N+]([O-])c1ccc(Nc2c(Cl)c(F)nc(F)c2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is NJLMYRISUGEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F5N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21).
What are the key properties of 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 388.08 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 20538588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).