1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol

C29H28F7NO2 — CID 24775565

IUPAC1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO2/c1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31/h3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyJNJBSMQKPBOHHP-UHFFFAOYSA-N
MW555.53 g/mol
LogP8.13
Rot. Bonds8

About 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 24775565) has the molecular formula C29H28F7NO2 and a molecular weight of 555.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID24775565
Molecular FormulaC29H28F7NO2
Molecular Weight555.53 g/mol
Exact Mass555.20
IUPAC Name1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO2/c1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31/h3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyJNJBSMQKPBOHHP-UHFFFAOYSA-N
XLogP8.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 58.13
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 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24775565) is 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is CC(C)c1cccc(-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is JNJBSMQKPBOHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7NO2/c1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31/h3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-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-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 555.53 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 24775565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).