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

C18H18Cl2F3O4P — CID 13239684

IUPAC1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)OCC
InChIInChI=1S/C18H18Cl2F3O4P/c1-3-25-28(24,26-4-2)11-12-6-5-7-14(8-12)27-17-15(19)9-13(10-16(17)20)18(21,22)23/h5-10H,3-4,11H2,1-2H3
InChIKeyNHPUKXWQFKQCMB-UHFFFAOYSA-N
MW457.21 g/mol
LogP7.57
Rot. Bonds8

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

1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene (PubChem CID 13239684) has the molecular formula C18H18Cl2F3O4P and a molecular weight of 457.21 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene
PubChem CID13239684
Molecular FormulaC18H18Cl2F3O4P
Molecular Weight457.21 g/mol
Exact Mass456.03
IUPAC Name1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)OCC
InChIInChI=1S/C18H18Cl2F3O4P/c1-3-25-28(24,26-4-2)11-12-6-5-7-14(8-12)27-17-15(19)9-13(10-16(17)20)18(21,22)23/h5-10H,3-4,11H2,1-2H3
InChIKeyNHPUKXWQFKQCMB-UHFFFAOYSA-N
XLogP7.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.21
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene (CID 13239684) is 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene is CCOP(=O)(Cc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)OCC.
What is the InChIKey of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene?
The InChIKey is NHPUKXWQFKQCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F3O4P/c1-3-25-28(24,26-4-2)11-12-6-5-7-14(8-12)27-17-15(19)9-13(10-16(17)20)18(21,22)23/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene?
1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene has a molecular weight of 457.21 g/mol, XLogP of 7.57, 8 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-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 13239684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).