[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide

C17H17ClF3IN2O3 — CID 13239692

IUPAC[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C17H17ClF3N2O3.HI/c1-23(2,3)10-11-8-13(5-6-15(11)22(24)25)26-16-7-4-12(9-14(16)18)17(19,20)21;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyGNECSLVNOJUUJO-UHFFFAOYSA-M
MW516.69 g/mol
LogP2.27
Rot. Bonds5

About [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide (PubChem CID 13239692) has the molecular formula C17H17ClF3IN2O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
PubChem CID13239692
Molecular FormulaC17H17ClF3IN2O3
Molecular Weight516.69 g/mol
Exact Mass515.99
IUPAC Name[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C17H17ClF3N2O3.HI/c1-23(2,3)10-11-8-13(5-6-15(11)22(24)25)26-16-7-4-12(9-14(16)18)17(19,20)21;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyGNECSLVNOJUUJO-UHFFFAOYSA-M
XLogP2.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
CID 151683093
CID 151683093
CID 88688505
CID 88688505

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide?
The IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide (CID 13239692) is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide is C[N+](C)(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[I-].
What is the InChIKey of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide?
The InChIKey is GNECSLVNOJUUJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClF3N2O3.HI/c1-23(2,3)10-11-8-13(5-6-15(11)22(24)25)26-16-7-4-12(9-14(16)18)17(19,20)21;/h4-9H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide?
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide has a molecular weight of 516.69 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 13239692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).