1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene

C22H12F6N4O10 — CID 141170569

IUPAC1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
SMILESCc1cc(C)c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H12F6N4O10/c1-9-3-10(2)18(42-20-15(31(37)38)6-12(22(26,27)28)7-16(20)32(39)40)8-17(9)41-19-13(29(33)34)4-11(21(23,24)25)5-14(19)30(35)36/h3-8H,1-2H3
InChIKeyLACDNRQLWXJLSR-UHFFFAOYSA-N
MW606.34 g/mol
LogP7.56
Rot. Bonds8

About 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene

1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene (PubChem CID 141170569) has the molecular formula C22H12F6N4O10 and a molecular weight of 606.34 g/mol. Its IUPAC name is 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
PubChem CID141170569
Molecular FormulaC22H12F6N4O10
Molecular Weight606.34 g/mol
Exact Mass606.05
IUPAC Name1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
SMILESCc1cc(C)c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H12F6N4O10/c1-9-3-10(2)18(42-20-15(31(37)38)6-12(22(26,27)28)7-16(20)32(39)40)8-17(9)41-19-13(29(33)34)4-11(21(23,24)25)5-14(19)30(35)36/h3-8H,1-2H3
InChIKeyLACDNRQLWXJLSR-UHFFFAOYSA-N
XLogP7.56
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.34
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141168910
5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
CID 141184300
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline
CID 12798300
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
2,3-dimethyl-7-nitro-5-(trifluoromethyl)indazole
CID 166102309
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene?
The IUPAC name of 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene (CID 141170569) is 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene.
What is the SMILES notation for 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene?
The canonical SMILES for 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene is Cc1cc(C)c(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene?
The InChIKey is LACDNRQLWXJLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O10/c1-9-3-10(2)18(42-20-15(31(37)38)6-12(22(26,27)28)7-16(20)32(39)40)8-17(9)41-19-13(29(33)34)4-11(21(23,24)25)5-14(19)30(35)36/h3-8H,1-2H3.
What are the key properties of 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene?
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene has a molecular weight of 606.34 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene is sourced from PubChem (CID 141170569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).