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

C27H23ClF7NO2 — CID 24774838

IUPAC3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H23ClF7NO2/c1-15-12-16(8-10-21(15)28)19-6-3-7-23-20(19)9-11-22(36(23)14-24(37)26(31,32)33)17-4-2-5-18(13-17)38-27(34,35)25(29)30/h2-8,10,12-13,22,24-25,37H,9,11,14H2,1H3
InChIKeyWDQOPJIGSHXFBL-UHFFFAOYSA-N
MW561.93 g/mol
LogP7.97
Rot. Bonds7

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

3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24774838) has the molecular formula C27H23ClF7NO2 and a molecular weight of 561.93 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24774838
Molecular FormulaC27H23ClF7NO2
Molecular Weight561.93 g/mol
Exact Mass561.13
IUPAC Name3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H23ClF7NO2/c1-15-12-16(8-10-21(15)28)19-6-3-7-23-20(19)9-11-22(36(23)14-24(37)26(31,32)33)17-4-2-5-18(13-17)38-27(34,35)25(29)30/h2-8,10,12-13,22,24-25,37H,9,11,14H2,1H3
InChIKeyWDQOPJIGSHXFBL-UHFFFAOYSA-N
XLogP7.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 24774838) is 3-[5-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WDQOPJIGSHXFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF7NO2/c1-15-12-16(8-10-21(15)28)19-6-3-7-23-20(19)9-11-22(36(23)14-24(37)26(31,32)33)17-4-2-5-18(13-17)38-27(34,35)25(29)30/h2-8,10,12-13,22,24-25,37H,9,11,14H2,1H3.
What are the key properties of 3-[5-(4-chloro-3-methylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[5-(4-chloro-3-methylphenyl)-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 561.93 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-methylphenyl)-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 24774838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).