4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

C39H18F32N2O2 — CID 19910088

IUPAC4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H18F32N2O2/c40-26(41,28(44,45)30(48,49)32(52,53)34(56,57)38(66,67)68)21-13-19(9-11-23(21)72)74-17-5-1-15(2-6-17)25(36(60,61)62,37(63,64)65)16-3-7-18(8-4-16)75-20-10-12-24(73)22(14-20)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)39(69,70)71/h1-14H,72-73H2
InChIKeyZWYVAIKCFUGTJV-UHFFFAOYSA-N
MW1154.52 g/mol
LogP16.24
Rot. Bonds16

About 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (PubChem CID 19910088) has the molecular formula C39H18F32N2O2 and a molecular weight of 1154.52 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.

Molecular Properties

Compound Name4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
PubChem CID19910088
Molecular FormulaC39H18F32N2O2
Molecular Weight1154.52 g/mol
Exact Mass1154.09
IUPAC Name4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H18F32N2O2/c40-26(41,28(44,45)30(48,49)32(52,53)34(56,57)38(66,67)68)21-13-19(9-11-23(21)72)74-17-5-1-15(2-6-17)25(36(60,61)62,37(63,64)65)16-3-7-18(8-4-16)75-20-10-12-24(73)22(14-20)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)39(69,70)71/h1-14H,72-73H2
InChIKeyZWYVAIKCFUGTJV-UHFFFAOYSA-N
XLogP16.24
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.52
LogP ≤ 516.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline with MolForge

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Related Compounds

4-[4-[2-[4-[4-amino-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 19910090
N-[4-[4-[2-[4-[4-acetamido-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetamide
CID 139769069
4-[4-[2-[4-(4-amino-3-fluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-fluoroaniline
CID 19910092
4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 164681997
4-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2,6-dimethylaniline
CID 163915744
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
CID 87470163
[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate
CID 139646310
4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
CID 18388526
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-fluoroaniline
CID 57107456
4-(4-amino-2-methylphenyl)-3-methylaniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline
CID 158953652
2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 23630910
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The IUPAC name of 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (CID 19910088) is 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.
What is the SMILES notation for 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The canonical SMILES for 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The InChIKey is ZWYVAIKCFUGTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F32N2O2/c40-26(41,28(44,45)30(48,49)32(52,53)34(56,57)38(66,67)68)21-13-19(9-11-23(21)72)74-17-5-1-15(2-6-17)25(36(60,61)62,37(63,64)65)16-3-7-18(8-4-16)75-20-10-12-24(73)22(14-20)27(42,43)29(46,47)31(50,51)33(54,55)35(58,59)39(69,70)71/h1-14H,72-73H2.
What are the key properties of 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline has a molecular weight of 1154.52 g/mol, XLogP of 16.24, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is sourced from PubChem (CID 19910088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).