1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene

C15H10Cl3F3NO4P — CID 54115191

IUPAC1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
SMILESCCP(=O)(Cl)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Cl3F3NO4P/c1-2-27(18,25)13-7-9(3-4-12(13)22(23)24)26-14-10(16)5-8(6-11(14)17)15(19,20)21/h3-7H,2H2,1H3
InChIKeyNJVQURNWMVHWLY-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.87
Rot. Bonds5

About 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene

1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene (PubChem CID 54115191) has the molecular formula C15H10Cl3F3NO4P and a molecular weight of 462.58 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
PubChem CID54115191
Molecular FormulaC15H10Cl3F3NO4P
Molecular Weight462.58 g/mol
Exact Mass460.94
IUPAC Name1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
SMILESCCP(=O)(Cl)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Cl3F3NO4P/c1-2-27(18,25)13-7-9(3-4-12(13)22(23)24)26-14-10(16)5-8(6-11(14)17)15(19,20)21/h3-7H,2H2,1H3
InChIKeyNJVQURNWMVHWLY-UHFFFAOYSA-N
XLogP6.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 13239689
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
N-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]acetamide
CID 14209901
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N-(dimethylsulfamoyl)-2-nitrobenzamide
CID 13339600
[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 54331385
methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
CID 15278962
2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70533697

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene (CID 54115191) is 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene is CCP(=O)(Cl)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The InChIKey is NJVQURNWMVHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F3NO4P/c1-2-27(18,25)13-7-9(3-4-12(13)22(23)24)26-14-10(16)5-8(6-11(14)17)15(19,20)21/h3-7H,2H2,1H3.
What are the key properties of 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene has a molecular weight of 462.58 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 54115191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).