2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

C52H22F68N2O2 — CID 101177618

IUPAC2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
SMILESOc1c(CN[C@@H]2CCCC[C@H]2NCc2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H22F68N2O2/c53-21(54,25(61,62)29(69,70)33(77,78)37(85,86)41(93,94)45(101,102)49(109,110)111)13-5-11(19(123)15(7-13)23(57,58)27(65,66)31(73,74)35(81,82)39(89,90)43(97,98)47(105,106)51(115,116)117)9-121-17-3-1-2-4-18(17)122-10-12-6-14(22(55,56)26(63,64)30(71,72)34(79,80)38(87,88)42(95,96)46(103,104)50(112,113)114)8-16(20(12)124)24(59,60)28(67,68)32(75,76)36(83,84)40(91,92)44(99,100)48(107,108)52(118,119)120/h5-8,17-18,121-124H,1-4,9-10H2/t17-,18-/m1/s1
InChIKeyLZRXMJYBUOTHEA-QZTJIDSGSA-N
MW1998.62 g/mol
LogP25.15
Rot. Bonds34

About 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (PubChem CID 101177618) has the molecular formula C52H22F68N2O2 and a molecular weight of 1998.62 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
PubChem CID101177618
Molecular FormulaC52H22F68N2O2
Molecular Weight1998.62 g/mol
Exact Mass1998.06
IUPAC Name2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
SMILESOc1c(CN[C@@H]2CCCC[C@H]2NCc2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H22F68N2O2/c53-21(54,25(61,62)29(69,70)33(77,78)37(85,86)41(93,94)45(101,102)49(109,110)111)13-5-11(19(123)15(7-13)23(57,58)27(65,66)31(73,74)35(81,82)39(89,90)43(97,98)47(105,106)51(115,116)117)9-121-17-3-1-2-4-18(17)122-10-12-6-14(22(55,56)26(63,64)30(71,72)34(79,80)38(87,88)42(95,96)46(103,104)50(112,113)114)8-16(20(12)124)24(59,60)28(67,68)32(75,76)36(83,84)40(91,92)44(99,100)48(107,108)52(118,119)120/h5-8,17-18,121-124H,1-4,9-10H2/t17-,18-/m1/s1
InChIKeyLZRXMJYBUOTHEA-QZTJIDSGSA-N
XLogP25.15
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001998.62
LogP ≤ 525.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The IUPAC name of 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (CID 101177618) is 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.
What is the SMILES notation for 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The canonical SMILES for 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is Oc1c(CN[C@@H]2CCCC[C@H]2NCc2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The InChIKey is LZRXMJYBUOTHEA-QZTJIDSGSA-N. The full InChI is InChI=1S/C52H22F68N2O2/c53-21(54,25(61,62)29(69,70)33(77,78)37(85,86)41(93,94)45(101,102)49(109,110)111)13-5-11(19(123)15(7-13)23(57,58)27(65,66)31(73,74)35(81,82)39(89,90)43(97,98)47(105,106)51(115,116)117)9-121-17-3-1-2-4-18(17)122-10-12-6-14(22(55,56)26(63,64)30(71,72)34(79,80)38(87,88)42(95,96)46(103,104)50(112,113)114)8-16(20(12)124)24(59,60)28(67,68)32(75,76)36(83,84)40(91,92)44(99,100)48(107,108)52(118,119)120/h5-8,17-18,121-124H,1-4,9-10H2/t17-,18-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol has a molecular weight of 1998.62 g/mol, XLogP of 25.15, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylamino]cyclohexyl]amino]methyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is sourced from PubChem (CID 101177618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).