2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene

C15H12Cl2F3O4P — CID 54063494

IUPAC2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
SMILESCOP(=O)(OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2F3O4P/c1-22-25(21,23-2)14-8-10(4-5-11(14)16)24-13-6-3-9(7-12(13)17)15(18,19)20/h3-8H,1-2H3
InChIKeyMBIYJJZYBQQSGY-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.92
Rot. Bonds5

About 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene

2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene (PubChem CID 54063494) has the molecular formula C15H12Cl2F3O4P and a molecular weight of 415.13 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
PubChem CID54063494
Molecular FormulaC15H12Cl2F3O4P
Molecular Weight415.13 g/mol
Exact Mass413.98
IUPAC Name2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
SMILESCOP(=O)(OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C15H12Cl2F3O4P/c1-22-25(21,23-2)14-8-10(4-5-11(14)16)24-13-6-3-9(7-12(13)17)15(18,19)20/h3-8H,1-2H3
InChIKeyMBIYJJZYBQQSGY-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
CID 89104061
CID 89104061
6-[2-chloro-4-(trifluoromethyl)phenoxy]quinoxaline
CID 14255780
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
CID 88697002
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
[2-amino-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-ethylphosphinic acid
CID 88714897
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene (CID 54063494) is 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene is COP(=O)(OC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene?
The InChIKey is MBIYJJZYBQQSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3O4P/c1-22-25(21,23-2)14-8-10(4-5-11(14)16)24-13-6-3-9(7-12(13)17)15(18,19)20/h3-8H,1-2H3.
What are the key properties of 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene?
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene has a molecular weight of 415.13 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 54063494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).