4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

C33H31F12NO2 — CID 123428751

IUPAC4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
SMILESCC(C)(c1ccc(N)cc1)c1ccc(C(C)(C)c2ccc(C(=CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F12NO2/c1-26(2,22-9-11-23(12-10-22)27(3,4)24-13-15-25(46)16-14-24)21-7-5-19(6-8-21)20(17-28(47,30(34,35)36)31(37,38)39)18-29(48,32(40,41)42)33(43,44)45/h5-17,47-48H,18,46H2,1-4H3
InChIKeyJMYKMIZNSPLJQQ-UHFFFAOYSA-N
MW701.59 g/mol
LogP9.41
Rot. Bonds8

About 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol

4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 123428751) has the molecular formula C33H31F12NO2 and a molecular weight of 701.59 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

Compound Name4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
PubChem CID123428751
Molecular FormulaC33H31F12NO2
Molecular Weight701.59 g/mol
Exact Mass701.22
IUPAC Name4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
SMILESCC(C)(c1ccc(N)cc1)c1ccc(C(C)(C)c2ccc(C(=CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F12NO2/c1-26(2,22-9-11-23(12-10-22)27(3,4)24-13-15-25(46)16-14-24)21-7-5-19(6-8-21)20(17-28(47,30(34,35)36)31(37,38)39)18-29(48,32(40,41)42)33(43,44)45/h5-17,47-48H,18,46H2,1-4H3
InChIKeyJMYKMIZNSPLJQQ-UHFFFAOYSA-N
XLogP9.41
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.59
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol with MolForge

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Related Compounds

2-(4-aminophenyl)-4,4,4-trifluorobutan-2-ol
CID 130274652
2-(4-aminophenyl)-1,1,1-trifluoropropan-2-ol;ethane
CID 143399660
benzene-1,4-diamine;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
CID 90976001
4-[2-(4-aminophenyl)propan-2-yl]benzene-1,2-diamine
CID 138517761
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
2-(4-aminophenyl)-1,1,1-trifluoropentan-2-ol
CID 118144058
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
2-(4-aminophenyl)-3-methylbutan-2-ol
CID 115015456
4-[2-(4-aminophenyl)-4,4,4-trifluorobutan-2-yl]aniline
CID 154634122
(E)-1,1,1,7,7,7-hexafluoro-4-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-methylphenyl]-2-methyl-6-(trifluoromethyl)hept-3-ene-2,6-diol
CID 90277651
4-[2-methyl-4-(4-methylphenyl)pent-3-en-2-yl]aniline
CID 158968166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The IUPAC name of 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol (CID 123428751) is 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol.
What is the SMILES notation for 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The canonical SMILES for 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is CC(C)(c1ccc(N)cc1)c1ccc(C(C)(C)c2ccc(C(=CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
The InChIKey is JMYKMIZNSPLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F12NO2/c1-26(2,22-9-11-23(12-10-22)27(3,4)24-13-15-25(46)16-14-24)21-7-5-19(6-8-21)20(17-28(47,30(34,35)36)31(37,38)39)18-29(48,32(40,41)42)33(43,44)45/h5-17,47-48H,18,46H2,1-4H3.
What are the key properties of 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol?
4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 701.59 g/mol, XLogP of 9.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]-1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 123428751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).