2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

C13H6ClF3N4O2 — CID 2781062

IUPAC2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc([N+](=O)[O-])c2)nc1Cl
InChIInChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20)
InChIKeyLKMALRPALWFGOP-UHFFFAOYSA-N
MW342.66 g/mol
LogP4.28
Rot. Bonds3

About 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2781062) has the molecular formula C13H6ClF3N4O2 and a molecular weight of 342.66 g/mol. Its IUPAC name is 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2781062
Molecular FormulaC13H6ClF3N4O2
Molecular Weight342.66 g/mol
Exact Mass342.01
IUPAC Name2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc([N+](=O)[O-])c2)nc1Cl
InChIInChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20)
InChIKeyLKMALRPALWFGOP-UHFFFAOYSA-N
XLogP4.28
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 57406323
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
4-[(6-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65485739
4-methoxy-2-(3-nitroanilino)pyridine-3-carbonitrile
CID 1475651
3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 20538588
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine
CID 8668786
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2781062) is 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(Nc2cccc([N+](=O)[O-])c2)nc1Cl.
What is the InChIKey of 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LKMALRPALWFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O2/c14-12-9(6-18)10(13(15,16)17)5-11(20-12)19-7-2-1-3-8(4-7)21(22)23/h1-5H,(H,19,20).
What are the key properties of 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 342.66 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-nitroanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2781062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).