2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

C14H5F15N2O5 — CID 2781174

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H5F15N2O5/c15-8(16)10(19,20)13(26,27)14(28,29)12(24,25)9(17,18)3-36-7-5(30(32)33)1-4(11(21,22)23)2-6(7)31(34)35/h1-2,8H,3H2
InChIKeyQFGDWFOPCLTGAL-UHFFFAOYSA-N
MW566.17 g/mol
LogP6.34
Rot. Bonds10

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 2781174) has the molecular formula C14H5F15N2O5 and a molecular weight of 566.17 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID2781174
Molecular FormulaC14H5F15N2O5
Molecular Weight566.17 g/mol
Exact Mass566.00
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H5F15N2O5/c15-8(16)10(19,20)13(26,27)14(28,29)12(24,25)9(17,18)3-36-7-5(30(32)33)1-4(11(21,22)23)2-6(7)31(34)35/h1-2,8H,3H2
InChIKeyQFGDWFOPCLTGAL-UHFFFAOYSA-N
XLogP6.34
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.17
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
CID 15210911
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate
CID 21209790
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
CID 58700662
CID 58700662
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
CID 165364093
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (CID 2781174) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is QFGDWFOPCLTGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F15N2O5/c15-8(16)10(19,20)13(26,27)14(28,29)12(24,25)9(17,18)3-36-7-5(30(32)33)1-4(11(21,22)23)2-6(7)31(34)35/h1-2,8H,3H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 566.17 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 2781174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).