5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline

C29H20F6N6O10 — CID 141184300

IUPAC5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1)c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C29H20F6N6O10/c1-27(2,13-3-5-23(17(36)7-13)50-25-19(38(42)43)9-15(28(30,31)32)10-20(25)39(44)45)14-4-6-24(18(37)8-14)51-26-21(40(46)47)11-16(29(33,34)35)12-22(26)41(48)49/h3-12H,36-37H2,1-2H3
InChIKeyOUQBXVVXYWJJNC-UHFFFAOYSA-N
MW726.50 g/mol
LogP8.43
Rot. Bonds10

About 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline

5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline (PubChem CID 141184300) has the molecular formula C29H20F6N6O10 and a molecular weight of 726.50 g/mol. Its IUPAC name is 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
PubChem CID141184300
Molecular FormulaC29H20F6N6O10
Molecular Weight726.50 g/mol
Exact Mass726.11
IUPAC Name5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
SMILESCC(C)(c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1)c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1
InChIInChI=1S/C29H20F6N6O10/c1-27(2,13-3-5-23(17(36)7-13)50-25-19(38(42)43)9-15(28(30,31)32)10-20(25)39(44)45)14-4-6-24(18(37)8-14)51-26-21(40(46)47)11-16(29(33,34)35)12-22(26)41(48)49/h3-12H,36-37H2,1-2H3
InChIKeyOUQBXVVXYWJJNC-UHFFFAOYSA-N
XLogP8.43
TPSA243.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.50
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141168910
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 160894494
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline
CID 12798300
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 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) is 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline is CC(C)(c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1)c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline?
The InChIKey is OUQBXVVXYWJJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N6O10/c1-27(2,13-3-5-23(17(36)7-13)50-25-19(38(42)43)9-15(28(30,31)32)10-20(25)39(44)45)14-4-6-24(18(37)8-14)51-26-21(40(46)47)11-16(29(33,34)35)12-22(26)41(48)49/h3-12H,36-37H2,1-2H3.
What are the key properties of 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline?
5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline has a molecular weight of 726.50 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 141184300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).