1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol

C15H17F4NO2 — CID 141149059

IUPAC1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C15H17F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,8,20-21H,3-4,7H2,1-2H3/b20-8+
InChIKeyFEDSPUMKGHNCHK-DNTJNYDQSA-N
MW319.30 g/mol
LogP3.37
Rot. Bonds4

About 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol (PubChem CID 141149059) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
PubChem CID141149059
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
SMILES[H]/N=C/C(O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C15H17F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,8,20-21H,3-4,7H2,1-2H3/b20-8+
InChIKeyFEDSPUMKGHNCHK-DNTJNYDQSA-N
XLogP3.37
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 66726115
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-2-(trifluoromethyl)pentan-1-ol
CID 71098804
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol
CID 160630712
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(hydroxysulfinothioylmethyl)-4-methylpentan-2-ol
CID 143675348
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
(2R,3S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine;(2S,3R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine
CID 160797956
2-(aminomethyl)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 141203029
(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
CID 89250476
(2R)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxirane-2-carboxamide
CID 89250477
(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
CID 58298394
(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
CID 89272452
4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one
CID 172830004

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol (CID 141149059) is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol is [H]/N=C/C(O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol?
The InChIKey is FEDSPUMKGHNCHK-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,8,20-21H,3-4,7H2,1-2H3/b20-8+.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol has a molecular weight of 319.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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)-2-methanimidoyl-4-methylpentan-2-ol is sourced from PubChem (CID 141149059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).