1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene

C18H17Cl2F3NO6P — CID 13239689

IUPAC1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC
InChIInChI=1S/C18H17Cl2F3NO6P/c1-3-28-31(27,29-4-2)10-11-7-13(5-6-16(11)24(25)26)30-17-14(19)8-12(9-15(17)20)18(21,22)23/h5-9H,3-4,10H2,1-2H3
InChIKeyHZCSJCFAQVTHGY-UHFFFAOYSA-N
MW502.21 g/mol
LogP7.48
Rot. Bonds9

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

1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene (PubChem CID 13239689) has the molecular formula C18H17Cl2F3NO6P and a molecular weight of 502.21 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
PubChem CID13239689
Molecular FormulaC18H17Cl2F3NO6P
Molecular Weight502.21 g/mol
Exact Mass501.01
IUPAC Name1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC
InChIInChI=1S/C18H17Cl2F3NO6P/c1-3-28-31(27,29-4-2)10-11-7-13(5-6-16(11)24(25)26)30-17-14(19)8-12(9-15(17)20)18(21,22)23/h5-9H,3-4,10H2,1-2H3
InChIKeyHZCSJCFAQVTHGY-UHFFFAOYSA-N
XLogP7.48
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.21
LogP ≤ 57.48
H-Bond Donors ≤ 50
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'}

Analyze 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene 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
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
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene (CID 13239689) is 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene is CCOP(=O)(Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC.
What is the InChIKey of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
The InChIKey is HZCSJCFAQVTHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3NO6P/c1-3-28-31(27,29-4-2)10-11-7-13(5-6-16(11)24(25)26)30-17-14(19)8-12(9-15(17)20)18(21,22)23/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene?
1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene has a molecular weight of 502.21 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 13239689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).