1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol

C23H21F4NO2 — CID 11339121

IUPAC1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol
SMILESCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C23H21F4NO2/c1-21(9-11-30-20-7-6-16(24)12-18(20)21)14-22(29,23(25,26)27)13-15-8-10-28-19-5-3-2-4-17(15)19/h2-8,10,12,29H,9,11,13-14H2,1H3
InChIKeySULZPNKHEDUACT-UHFFFAOYSA-N
MW419.42 g/mol
LogP5.34
Rot. Bonds4

About 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol

1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol (PubChem CID 11339121) has the molecular formula C23H21F4NO2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol
PubChem CID11339121
Molecular FormulaC23H21F4NO2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol
SMILESCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C23H21F4NO2/c1-21(9-11-30-20-7-6-16(24)12-18(20)21)14-22(29,23(25,26)27)13-15-8-10-28-19-5-3-2-4-17(15)19/h2-8,10,12,29H,9,11,13-14H2,1H3
InChIKeySULZPNKHEDUACT-UHFFFAOYSA-N
XLogP5.34
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol (CID 11339121) is 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol is CC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCOc2ccc(F)cc21.
What is the InChIKey of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol?
The InChIKey is SULZPNKHEDUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO2/c1-21(9-11-30-20-7-6-16(24)12-18(20)21)14-22(29,23(25,26)27)13-15-8-10-28-19-5-3-2-4-17(15)19/h2-8,10,12,29H,9,11,13-14H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol?
1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol has a molecular weight of 419.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-quinolin-4-ylpropan-2-ol is sourced from PubChem (CID 11339121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).