(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol

C73H47F78NO — CID 101113278

IUPAC(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C73H47F78NO/c1-29(35(153)32-5-3-2-4-6-32)152(27-30-7-11-33(12-8-30)36(15-21-38(74,75)44(86,87)50(98,99)56(110,111)62(122,123)68(134,135)136,16-22-39(76,77)45(88,89)51(100,101)57(112,113)63(124,125)69(137,138)139)17-23-40(78,79)46(90,91)52(102,103)58(114,115)64(126,127)70(140,141)142)28-31-9-13-34(14-10-31)37(18-24-41(80,81)47(92,93)53(104,105)59(116,117)65(128,129)71(143,144)145,19-25-42(82,83)48(94,95)54(106,107)60(118,119)66(130,131)72(146,147)148)20-26-43(84,85)49(96,97)55(108,109)61(120,121)67(132,133)73(149,150)151/h2-14,29,35,153H,15-28H2,1H3/t29-,35-/m0/s1
InChIKeyUYBRZTDRSNMHJC-YTWZBVJHSA-N
MW2436.03 g/mol
LogP34.40
Rot. Bonds51

About (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol

(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol (PubChem CID 101113278) has the molecular formula C73H47F78NO and a molecular weight of 2436.03 g/mol. Its IUPAC name is (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol
PubChem CID101113278
Molecular FormulaC73H47F78NO
Molecular Weight2436.03 g/mol
Exact Mass2435.24
IUPAC Name(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C73H47F78NO/c1-29(35(153)32-5-3-2-4-6-32)152(27-30-7-11-33(12-8-30)36(15-21-38(74,75)44(86,87)50(98,99)56(110,111)62(122,123)68(134,135)136,16-22-39(76,77)45(88,89)51(100,101)57(112,113)63(124,125)69(137,138)139)17-23-40(78,79)46(90,91)52(102,103)58(114,115)64(126,127)70(140,141)142)28-31-9-13-34(14-10-31)37(18-24-41(80,81)47(92,93)53(104,105)59(116,117)65(128,129)71(143,144)145,19-25-42(82,83)48(94,95)54(106,107)60(118,119)66(130,131)72(146,147)148)20-26-43(84,85)49(96,97)55(108,109)61(120,121)67(132,133)73(149,150)151/h2-14,29,35,153H,15-28H2,1H3/t29-,35-/m0/s1
InChIKeyUYBRZTDRSNMHJC-YTWZBVJHSA-N
XLogP34.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002436.03
LogP ≤ 534.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol (CID 101113278) is (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)N(Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)Cc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol?
The InChIKey is UYBRZTDRSNMHJC-YTWZBVJHSA-N. The full InChI is InChI=1S/C73H47F78NO/c1-29(35(153)32-5-3-2-4-6-32)152(27-30-7-11-33(12-8-30)36(15-21-38(74,75)44(86,87)50(98,99)56(110,111)62(122,123)68(134,135)136,16-22-39(76,77)45(88,89)51(100,101)57(112,113)63(124,125)69(137,138)139)17-23-40(78,79)46(90,91)52(102,103)58(114,115)64(126,127)70(140,141)142)28-31-9-13-34(14-10-31)37(18-24-41(80,81)47(92,93)53(104,105)59(116,117)65(128,129)71(143,144)145,19-25-42(82,83)48(94,95)54(106,107)60(118,119)66(130,131)72(146,147)148)20-26-43(84,85)49(96,97)55(108,109)61(120,121)67(132,133)73(149,150)151/h2-14,29,35,153H,15-28H2,1H3/t29-,35-/m0/s1.
What are the key properties of (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol?
(1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol has a molecular weight of 2436.03 g/mol, XLogP of 34.40, 51 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[bis[[4-[1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)heptadecan-9-yl]phenyl]methyl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 101113278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).