3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium

C13H6Cl2F6N4O7P+ — CID 90239361

IUPAC3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl.O=[P+](O)O
InChIInChI=1S/C13H4Cl2F6N4O4.HO3P/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29;1-4(2)3/h1-3H,(H,22,23);(H-,1,2,3)/p+1
InChIKeyHQIDCSQFLSMCDP-UHFFFAOYSA-O
MW546.08 g/mol
LogP5.61
Rot. Bonds4

About 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium

3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium (PubChem CID 90239361) has the molecular formula C13H6Cl2F6N4O7P+ and a molecular weight of 546.08 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
PubChem CID90239361
Molecular FormulaC13H6Cl2F6N4O7P+
Molecular Weight546.08 g/mol
Exact Mass544.92
IUPAC Name3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl.O=[P+](O)O
InChIInChI=1S/C13H4Cl2F6N4O4.HO3P/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29;1-4(2)3/h1-3H,(H,22,23);(H-,1,2,3)/p+1
InChIKeyHQIDCSQFLSMCDP-UHFFFAOYSA-O
XLogP5.61
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.08
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487051
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-nitrophenyl)hydrazine
CID 141438327
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
2-[4-[6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492743

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium?
The IUPAC name of 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium (CID 90239361) is 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium?
The canonical SMILES for 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl.O=[P+](O)O.
What is the InChIKey of 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium?
The InChIKey is HQIDCSQFLSMCDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H4Cl2F6N4O4.HO3P/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29;1-4(2)3/h1-3H,(H,22,23);(H-,1,2,3)/p+1.
What are the key properties of 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium?
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium has a molecular weight of 546.08 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 90239361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).