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

C29H28F7NO3 — CID 24775566

IUPAC1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(35,36)27(30)31/h3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyULDQNRYNQKSXBT-UHFFFAOYSA-N
MW571.53 g/mol
LogP7.79
Rot. Bonds9

About 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (PubChem CID 24775566) has the molecular formula C29H28F7NO3 and a molecular weight of 571.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
PubChem CID24775566
Molecular FormulaC29H28F7NO3
Molecular Weight571.53 g/mol
Exact Mass571.20
IUPAC Name1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
SMILESCC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(35,36)27(30)31/h3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3
InChIKeyULDQNRYNQKSXBT-UHFFFAOYSA-N
XLogP7.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol (CID 24775566) is 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-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-yloxyphenyl)-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is CC(C)Oc1cccc(-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol?
The InChIKey is ULDQNRYNQKSXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7NO3/c1-17(2)39-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)19-7-4-9-21(15-19)40-29(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-yloxyphenyl)-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-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol has a molecular weight of 571.53 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-(3-propan-2-yloxyphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol is sourced from PubChem (CID 24775566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).