3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile

C27H21F7N2O2 — CID 24774924

IUPAC3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O2/c28-25(29)27(33,34)38-19-7-2-6-18(13-19)22-11-10-21-20(17-5-1-4-16(12-17)14-35)8-3-9-23(21)36(22)15-24(37)26(30,31)32/h1-9,12-13,22,24-25,37H,10-11,15H2
InChIKeyZHCGXQXIFZHXAG-UHFFFAOYSA-N
MW538.46 g/mol
LogP6.88
Rot. Bonds7

About 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile

3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile (PubChem CID 24774924) has the molecular formula C27H21F7N2O2 and a molecular weight of 538.46 g/mol. Its IUPAC name is 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile
PubChem CID24774924
Molecular FormulaC27H21F7N2O2
Molecular Weight538.46 g/mol
Exact Mass538.15
IUPAC Name3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C27H21F7N2O2/c28-25(29)27(33,34)38-19-7-2-6-18(13-19)22-11-10-21-20(17-5-1-4-16(12-17)14-35)8-3-9-23(21)36(22)15-24(37)26(30,31)32/h1-9,12-13,22,24-25,37H,10-11,15H2
InChIKeyZHCGXQXIFZHXAG-UHFFFAOYSA-N
XLogP6.88
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.88
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 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile?
The IUPAC name of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile (CID 24774924) is 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile is N#Cc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile?
The InChIKey is ZHCGXQXIFZHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7N2O2/c28-25(29)27(33,34)38-19-7-2-6-18(13-19)22-11-10-21-20(17-5-1-4-16(12-17)14-35)8-3-9-23(21)36(22)15-24(37)26(30,31)32/h1-9,12-13,22,24-25,37H,10-11,15H2.
What are the key properties of 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile?
3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile has a molecular weight of 538.46 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3,4-dihydro-2H-quinolin-5-yl]benzonitrile is sourced from PubChem (CID 24774924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).