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

C27H24F7NO3 — CID 24775568

IUPAC1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCOc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C27H24F7NO3/c1-37-18-7-2-5-16(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/h2-10,13-14,22,24-25,36H,11-12,15H2,1H3
InChIKeyMCSBRXMJQSHZOA-UHFFFAOYSA-N
MW543.48 g/mol
LogP7.02
Rot. Bonds8

About 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

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 (PubChem CID 24775568) has the molecular formula C27H24F7NO3 and a molecular weight of 543.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID24775568
Molecular FormulaC27H24F7NO3
Molecular Weight543.48 g/mol
Exact Mass543.16
IUPAC Name1,1,1-trifluoro-3-[5-(3-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCOc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C27H24F7NO3/c1-37-18-7-2-5-16(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/h2-10,13-14,22,24-25,36H,11-12,15H2,1H3
InChIKeyMCSBRXMJQSHZOA-UHFFFAOYSA-N
XLogP7.02
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-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-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24775568) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-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-methoxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is MCSBRXMJQSHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO3/c1-37-18-7-2-5-16(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/h2-10,13-14,22,24-25,36H,11-12,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 543.48 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24775568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).