1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene

C16H10F6N2O7 — CID 88829100

IUPAC1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(OCC(F)(F)F)c2)cc1OCC(F)(F)F
InChIInChI=1S/C16H10F6N2O7/c17-15(18,19)7-29-13-5-9(1-3-11(13)23(25)26)31-10-2-4-12(24(27)28)14(6-10)30-8-16(20,21)22/h1-6H,7-8H2
InChIKeyVQBBCVHCHCPBIE-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.18
Rot. Bonds8

About 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene

1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 88829100) has the molecular formula C16H10F6N2O7 and a molecular weight of 456.25 g/mol. Its IUPAC name is 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID88829100
Molecular FormulaC16H10F6N2O7
Molecular Weight456.25 g/mol
Exact Mass456.04
IUPAC Name1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(OCC(F)(F)F)c2)cc1OCC(F)(F)F
InChIInChI=1S/C16H10F6N2O7/c17-15(18,19)7-29-13-5-9(1-3-11(13)23(25)26)31-10-2-4-12(24(27)28)14(6-10)30-8-16(20,21)22/h1-6H,7-8H2
InChIKeyVQBBCVHCHCPBIE-UHFFFAOYSA-N
XLogP5.18
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
CID 174456095
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
CID 22159816
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2-chloro-1-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706680
3-(4-nitro-3-propoxyphenoxy)phenol
CID 63670518

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene (CID 88829100) is 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(OCC(F)(F)F)c2)cc1OCC(F)(F)F.
What is the InChIKey of 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is VQBBCVHCHCPBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O7/c17-15(18,19)7-29-13-5-9(1-3-11(13)23(25)26)31-10-2-4-12(24(27)28)14(6-10)30-8-16(20,21)22/h1-6H,7-8H2.
What are the key properties of 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene?
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 456.25 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 88829100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).