2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene

C17H16ClF3NO7P — CID 88697002

IUPAC2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
SMILESCOP(=O)(CC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-])OC
InChIInChI=1S/C17H16ClF3NO7P/c1-26-30(25,27-2)10-16(22(23)24)29-13-5-3-4-12(9-13)28-15-7-6-11(8-14(15)18)17(19,20)21/h3-9,16H,10H2,1-2H3
InChIKeyYNAKDXDYXVBPEC-UHFFFAOYSA-N
MW469.74 g/mol
LogP5.62
Rot. Bonds9

About 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene

2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 88697002) has the molecular formula C17H16ClF3NO7P and a molecular weight of 469.74 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID88697002
Molecular FormulaC17H16ClF3NO7P
Molecular Weight469.74 g/mol
Exact Mass469.03
IUPAC Name2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
SMILESCOP(=O)(CC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-])OC
InChIInChI=1S/C17H16ClF3NO7P/c1-26-30(25,27-2)10-16(22(23)24)29-13-5-3-4-12(9-13)28-15-7-6-11(8-14(15)18)17(19,20)21/h3-9,16H,10H2,1-2H3
InChIKeyYNAKDXDYXVBPEC-UHFFFAOYSA-N
XLogP5.62
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
CID 88658714
4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
CID 56997590
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
CID 88666660
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 54063494
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene (CID 88697002) is 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene is COP(=O)(CC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-])OC.
What is the InChIKey of 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is YNAKDXDYXVBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3NO7P/c1-26-30(25,27-2)10-16(22(23)24)29-13-5-3-4-12(9-13)28-15-7-6-11(8-14(15)18)17(19,20)21/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene?
2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 469.74 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 88697002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).