3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

C26H21ClF7NO2 — CID 24774926

IUPAC3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(Cl)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H21ClF7NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyKKOFFBAXJSZKCK-UHFFFAOYSA-N
MW547.90 g/mol
LogP7.66
Rot. Bonds7

About 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24774926) has the molecular formula C26H21ClF7NO2 and a molecular weight of 547.90 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24774926
Molecular FormulaC26H21ClF7NO2
Molecular Weight547.90 g/mol
Exact Mass547.11
IUPAC Name3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(Cl)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C26H21ClF7NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2
InChIKeyKKOFFBAXJSZKCK-UHFFFAOYSA-N
XLogP7.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.90
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 24774926) is 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1c2cccc(-c3cccc(Cl)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KKOFFBAXJSZKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF7NO2/c27-17-6-1-4-15(12-17)19-8-3-9-22-20(19)10-11-21(35(22)14-23(36)25(30,31)32)16-5-2-7-18(13-16)37-26(33,34)24(28)29/h1-9,12-13,21,23-24,36H,10-11,14H2.
What are the key properties of 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 547.90 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24774926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).