N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene

C39H31F3N4O6S — CID 161048800

IUPACN,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
SMILESCN(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C14H14N2O2.C13H8F3NO2.C12H9NO2S/c1-15(2)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(17)18;14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(18)19;14-13(15)11-5-1-9(2-6-11)10-3-7-12(16)8-4-10/h3-10H,1-2H3;1-8H;1-8,16H
InChIKeyUBVWOYABWULMAL-UHFFFAOYSA-N
MW740.76 g/mol
LogP11.16
Rot. Bonds7

About N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene

N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene (PubChem CID 161048800) has the molecular formula C39H31F3N4O6S and a molecular weight of 740.76 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
PubChem CID161048800
Molecular FormulaC39H31F3N4O6S
Molecular Weight740.76 g/mol
Exact Mass740.19
IUPAC NameN,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
SMILESCN(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C14H14N2O2.C13H8F3NO2.C12H9NO2S/c1-15(2)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(17)18;14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(18)19;14-13(15)11-5-1-9(2-6-11)10-3-7-12(16)8-4-10/h3-10H,1-2H3;1-8H;1-8,16H
InChIKeyUBVWOYABWULMAL-UHFFFAOYSA-N
XLogP11.16
TPSA132.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
CID 10622326
CID 10622326
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
4-(trifluoromethyl)benzenethiol;pentahydrofluoride
CID 175479742

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene (CID 161048800) is N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene is CN(C)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=[N+]([O-])c1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene?
The InChIKey is UBVWOYABWULMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C13H8F3NO2.C12H9NO2S/c1-15(2)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(17)18;14-13(15,16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(18)19;14-13(15)11-5-1-9(2-6-11)10-3-7-12(16)8-4-10/h3-10H,1-2H3;1-8H;1-8,16H.
What are the key properties of N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene?
N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene has a molecular weight of 740.76 g/mol, XLogP of 11.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 161048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).