2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile

C16H11ClF3N2O4P — CID 54509361

IUPAC2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
SMILESCCP(=O)(Cl)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N2O4P/c1-2-27(17,25)15-8-12(4-5-13(15)22(23)24)26-14-6-3-11(16(18,19)20)7-10(14)9-21/h3-8H,2H2,1H3
InChIKeyYIAFXGJCGZJCFU-UHFFFAOYSA-N
MW418.70 g/mol
LogP5.44
Rot. Bonds5

About 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile

2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 54509361) has the molecular formula C16H11ClF3N2O4P and a molecular weight of 418.70 g/mol. Its IUPAC name is 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
PubChem CID54509361
Molecular FormulaC16H11ClF3N2O4P
Molecular Weight418.70 g/mol
Exact Mass418.01
IUPAC Name2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
SMILESCCP(=O)(Cl)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N2O4P/c1-2-27(17,25)15-8-12(4-5-13(15)22(23)24)26-14-6-3-11(16(18,19)20)7-10(14)9-21/h3-8H,2H2,1H3
InChIKeyYIAFXGJCGZJCFU-UHFFFAOYSA-N
XLogP5.44
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
CID 57006201
methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-3-phosphonatopentanedinitrile
CID 70478566
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile (CID 54509361) is 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile is CCP(=O)(Cl)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is YIAFXGJCGZJCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N2O4P/c1-2-27(17,25)15-8-12(4-5-13(15)22(23)24)26-14-6-3-11(16(18,19)20)7-10(14)9-21/h3-8H,2H2,1H3.
What are the key properties of 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile?
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 418.70 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).