4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

C48H50F14N6 — CID 130187748

IUPAC4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCN(CCCC(F)(F)F)c1ccc(N(c2ccc(N(C)CCCC(F)(F)F)cc2)c2ccc(N(c3ccc(N(F)CCCC(F)(F)F)cc3)c3ccc(N(F)CCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C48H50F14N6/c1-63(31-3-27-45(49,50)51)35-7-15-39(16-8-35)67(40-17-9-36(10-18-40)64(2)32-4-28-46(52,53)54)43-23-25-44(26-24-43)68(41-19-11-37(12-20-41)65(61)33-5-29-47(55,56)57)42-21-13-38(14-22-42)66(62)34-6-30-48(58,59)60/h7-26H,3-6,27-34H2,1-2H3
InChIKeyRGSQWAKJEYWTGE-UHFFFAOYSA-N
MW976.94 g/mol
LogP16.25
Rot. Bonds22

About 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (PubChem CID 130187748) has the molecular formula C48H50F14N6 and a molecular weight of 976.94 g/mol. Its IUPAC name is 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
PubChem CID130187748
Molecular FormulaC48H50F14N6
Molecular Weight976.94 g/mol
Exact Mass976.39
IUPAC Name4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCN(CCCC(F)(F)F)c1ccc(N(c2ccc(N(C)CCCC(F)(F)F)cc2)c2ccc(N(c3ccc(N(F)CCCC(F)(F)F)cc3)c3ccc(N(F)CCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C48H50F14N6/c1-63(31-3-27-45(49,50)51)35-7-15-39(16-8-35)67(40-17-9-36(10-18-40)64(2)32-4-28-46(52,53)54)43-23-25-44(26-24-43)68(41-19-11-37(12-20-41)65(61)33-5-29-47(55,56)57)42-21-13-38(14-22-42)66(62)34-6-30-48(58,59)60/h7-26H,3-6,27-34H2,1-2H3
InChIKeyRGSQWAKJEYWTGE-UHFFFAOYSA-N
XLogP16.25
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.94
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (CID 130187748) is 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is CN(CCCC(F)(F)F)c1ccc(N(c2ccc(N(C)CCCC(F)(F)F)cc2)c2ccc(N(c3ccc(N(F)CCCC(F)(F)F)cc3)c3ccc(N(F)CCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The InChIKey is RGSQWAKJEYWTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F14N6/c1-63(31-3-27-45(49,50)51)35-7-15-39(16-8-35)67(40-17-9-36(10-18-40)64(2)32-4-28-46(52,53)54)43-23-25-44(26-24-43)68(41-19-11-37(12-20-41)65(61)33-5-29-47(55,56)57)42-21-13-38(14-22-42)66(62)34-6-30-48(58,59)60/h7-26H,3-6,27-34H2,1-2H3.
What are the key properties of 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine has a molecular weight of 976.94 g/mol, XLogP of 16.25, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is sourced from PubChem (CID 130187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).