[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium

C8H6ClF3N2O5P+ — CID 174438746

IUPAC[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
SMILESCO[P+](=O)ONc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClF3N2O5P/c1-18-20(17)19-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3/q+1
InChIKeyDHSWDVKTRSEXFG-UHFFFAOYSA-N
MW333.57 g/mol
LogP3.91
Rot. Bonds5

About [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium

[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium (PubChem CID 174438746) has the molecular formula C8H6ClF3N2O5P+ and a molecular weight of 333.57 g/mol. Its IUPAC name is [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium.

Molecular Properties

Compound Name[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
PubChem CID174438746
Molecular FormulaC8H6ClF3N2O5P+
Molecular Weight333.57 g/mol
Exact Mass332.96
IUPAC Name[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
SMILESCO[P+](=O)ONc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClF3N2O5P/c1-18-20(17)19-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3/q+1
InChIKeyDHSWDVKTRSEXFG-UHFFFAOYSA-N
XLogP3.91
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
CID 54411831
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium?
The IUPAC name of [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium (CID 174438746) is [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium.
What is the SMILES notation for [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium?
The canonical SMILES for [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium is CO[P+](=O)ONc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium?
The InChIKey is DHSWDVKTRSEXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O5P/c1-18-20(17)19-13-6-3-5(9)4(8(10,11)12)2-7(6)14(15)16/h2-3,13H,1H3/q+1.
What are the key properties of [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium?
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium has a molecular weight of 333.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium is sourced from PubChem (CID 174438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).