1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

C58H56F14N2O6 — CID 159280061

IUPAC1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/2C29H28F7NO3/c2*1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(35,36)27(30)31/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyKYUKPWSCUSFDMR-UHFFFAOYSA-N
MW1143.07 g/mol
LogP15.59
Rot. Bonds18

About 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 159280061) has the molecular formula C58H56F14N2O6 and a molecular weight of 1143.07 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID159280061
Molecular FormulaC58H56F14N2O6
Molecular Weight1143.07 g/mol
Exact Mass1142.39
IUPAC Name1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/2C29H28F7NO3/c2*1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(35,36)27(30)31/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyKYUKPWSCUSFDMR-UHFFFAOYSA-N
XLogP15.59
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.07
LogP ≤ 515.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 159280061) is 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is KYUKPWSCUSFDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28F7NO3/c2*1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(35,36)27(30)31/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 1143.07 g/mol, XLogP of 15.59, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 159280061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).