1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol

C24H22F4N2O2 — CID 68851814

IUPAC1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol
SMILESCC(C)(CC(O)(/C=N/c1cccc2ncccc12)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C24H22F4N2O2/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-30-20-7-3-6-19-17(20)5-4-9-29-19/h3-7,9,11-12,14,31H,8,10,13H2,1-2H3/b30-14+
InChIKeyJVUGXMABGJXBQL-AMVVHIIESA-N
MW446.44 g/mol
LogP5.67
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol (PubChem CID 68851814) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol
PubChem CID68851814
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol
SMILESCC(C)(CC(O)(/C=N/c1cccc2ncccc12)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C24H22F4N2O2/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-30-20-7-3-6-19-17(20)5-4-9-29-19/h3-7,9,11-12,14,31H,8,10,13H2,1-2H3/b30-14+
InChIKeyJVUGXMABGJXBQL-AMVVHIIESA-N
XLogP5.67
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol (CID 68851814) is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol is CC(C)(CC(O)(/C=N/c1cccc2ncccc12)C(F)(F)F)c1cc(F)cc2c1OCC2.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol?
The InChIKey is JVUGXMABGJXBQL-AMVVHIIESA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-30-20-7-3-6-19-17(20)5-4-9-29-19/h3-7,9,11-12,14,31H,8,10,13H2,1-2H3/b30-14+.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol has a molecular weight of 446.44 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(quinolin-5-yliminomethyl)pentan-2-ol is sourced from PubChem (CID 68851814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).