1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol

C26H22ClF6NO3 — CID 24775284

IUPAC1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol
SMILESOC(CCl)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22ClF6NO3/c27-14-18(35)15-34-23(17-5-2-7-20(13-17)37-26(31,32)33)11-10-22-21(8-3-9-24(22)34)16-4-1-6-19(12-16)36-25(28,29)30/h1-9,12-13,18,23,35H,10-11,14-15H2
InChIKeyDLNHKQIOTRJLQP-UHFFFAOYSA-N
MW545.91 g/mol
LogP7.24
Rot. Bonds7

About 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol

1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol (PubChem CID 24775284) has the molecular formula C26H22ClF6NO3 and a molecular weight of 545.91 g/mol. Its IUPAC name is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol
PubChem CID24775284
Molecular FormulaC26H22ClF6NO3
Molecular Weight545.91 g/mol
Exact Mass545.12
IUPAC Name1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol
SMILESOC(CCl)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22ClF6NO3/c27-14-18(35)15-34-23(17-5-2-7-20(13-17)37-26(31,32)33)11-10-22-21(8-3-9-24(22)34)16-4-1-6-19(12-16)36-25(28,29)30/h1-9,12-13,18,23,35H,10-11,14-15H2
InChIKeyDLNHKQIOTRJLQP-UHFFFAOYSA-N
XLogP7.24
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol?
The IUPAC name of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol (CID 24775284) is 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol?
The canonical SMILES for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol is OC(CCl)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol?
The InChIKey is DLNHKQIOTRJLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6NO3/c27-14-18(35)15-34-23(17-5-2-7-20(13-17)37-26(31,32)33)11-10-22-21(8-3-9-24(22)34)16-4-1-6-19(12-16)36-25(28,29)30/h1-9,12-13,18,23,35H,10-11,14-15H2.
What are the key properties of 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol?
1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol has a molecular weight of 545.91 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-3-chloropropan-2-ol is sourced from PubChem (CID 24775284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).