methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane

C109H109F25N4O11 — CID 158059462

IUPACmethane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane
SMILESC.C.C.C.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1
InChIInChI=1S/2C27H24F7NO3.2C24H21F4NO2.C3H3F3O.4CH4/c2*1-37-18-7-2-5-16(13-18)20-9-4-10-23-21(20)11-12-22(35(23)15-24(36)26(30,31)32)17-6-3-8-19(14-17)38-27(33,34)25(28)29;2*1-30-17-7-2-5-15(13-17)19-9-4-10-22-20(19)11-12-21(29-22)16-6-3-8-18(14-16)31-24(27,28)23(25)26;4-3(5,6)2-1-7-2;;;;/h2*2-10,13-14,22,24-25,36H,11-12,15H2,1H3;2*2-10,13-14,21,23,29H,11-12H2,1H3;2H,1H2;4*1H4
InChIKeyFKMAYWCWIIKPDP-UHFFFAOYSA-N
MW2126.04 g/mol
LogP30.92
Rot. Bonds28

About methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane

methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane (PubChem CID 158059462) has the molecular formula C109H109F25N4O11 and a molecular weight of 2126.04 g/mol. Its IUPAC name is methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Namemethane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane
PubChem CID158059462
Molecular FormulaC109H109F25N4O11
Molecular Weight2126.04 g/mol
Exact Mass2124.77
IUPAC Namemethane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane
SMILESC.C.C.C.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1
InChIInChI=1S/2C27H24F7NO3.2C24H21F4NO2.C3H3F3O.4CH4/c2*1-37-18-7-2-5-16(13-18)20-9-4-10-23-21(20)11-12-22(35(23)15-24(36)26(30,31)32)17-6-3-8-19(14-17)38-27(33,34)25(28)29;2*1-30-17-7-2-5-15(13-17)19-9-4-10-22-20(19)11-12-21(29-22)16-6-3-8-18(14-16)31-24(27,28)23(25)26;4-3(5,6)2-1-7-2;;;;/h2*2-10,13-14,22,24-25,36H,11-12,15H2,1H3;2*2-10,13-14,21,23,29H,11-12H2,1H3;2H,1H2;4*1H4
InChIKeyFKMAYWCWIIKPDP-UHFFFAOYSA-N
XLogP30.92
TPSA157.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.04
LogP ≤ 530.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane with MolForge

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Related Compounds

Tetrahydroquinoline A
CID 44591717
(2R,alphaS)-3,4-Dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)-phenyl]-alpha-(trifluoromethyl)-1(2H)-quinolineethanol
CID 17754439
1(2H)-Quinolineethanol, 3,4-dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-a-(trifluoromethyl)-, (aS,2R)-
CID 24774836
1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774923
1,1,1-trifluoro-3-(5-(3-fluorophenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774925
3-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)-1,1,1-trifluoropropan-2-ol
CID 24775099
1-(2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydro quinolin-1(2H)-yl)-3-fluoropropan-2-ol
CID 24775285
(R)-1-((R)-2,5-bis(3-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775382
1,1,1-trifluoro-3-(5-(3-methoxyphenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775568
1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-5-(3-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775748
Tetrahydroquinoline B
CID 44591718
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963

Frequently Asked Questions

What is the IUPAC name of methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane?
The IUPAC name of methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane (CID 158059462) is methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane.
What is the SMILES notation for methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane?
The canonical SMILES for methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane is C.C.C.C.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.COc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1.
What is the InChIKey of methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane?
The InChIKey is FKMAYWCWIIKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24F7NO3.2C24H21F4NO2.C3H3F3O.4CH4/c2*1-37-18-7-2-5-16(13-18)20-9-4-10-23-21(20)11-12-22(35(23)15-24(36)26(30,31)32)17-6-3-8-19(14-17)38-27(33,34)25(28)29;2*1-30-17-7-2-5-15(13-17)19-9-4-10-22-20(19)11-12-21(29-22)16-6-3-8-18(14-16)31-24(27,28)23(25)26;4-3(5,6)2-1-7-2;;;;/h2*2-10,13-14,22,24-25,36H,11-12,15H2,1H3;2*2-10,13-14,21,23,29H,11-12H2,1H3;2H,1H2;4*1H4.
What are the key properties of methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane?
methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane has a molecular weight of 2126.04 g/mol, XLogP of 30.92, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);bis(1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol);2-(trifluoromethyl)oxirane is sourced from PubChem (CID 158059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).