(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

C30H34F8N2O4 — CID 160797956

IUPAC(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
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2.CC(C)(C[C@]1(C(F)(F)F)O[C@H]1N)c1cc(F)cc2c1OCC2
InChIInChI=1S/2C15H17F4NO2/c2*1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h2*5-6,12H,3-4,7,20H2,1-2H3/t2*12-,14+/m10/s1
InChIKeySCRMBIZUOLCJBU-GJSFELMDSA-N
MW638.60 g/mol
LogP6.09
Rot. Bonds6

About (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

(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 (PubChem CID 160797956) has the molecular formula C30H34F8N2O4 and a molecular weight of 638.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160797956
Molecular FormulaC30H34F8N2O4
Molecular Weight638.60 g/mol
Exact Mass638.24
IUPAC Name(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
SMILESCC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2.CC(C)(C[C@]1(C(F)(F)F)O[C@H]1N)c1cc(F)cc2c1OCC2
InChIInChI=1S/2C15H17F4NO2/c2*1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h2*5-6,12H,3-4,7,20H2,1-2H3/t2*12-,14+/m10/s1
InChIKeySCRMBIZUOLCJBU-GJSFELMDSA-N
XLogP6.09
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
trans-(1S,2S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclobutane-1-carboxamide
CID 147437897
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-2-(trifluoromethyl)pentan-1-ol
CID 71098804
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 66726115
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
CID 141149059
(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
4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole
CID 167182473
5-methylsulfanyl-7-[2-methyl-1-[3-(trifluoromethyl)oxiran-2-yl]propan-2-yl]-2,3-dihydro-1-benzofuran
CID 141233866
5,7-difluoro-2,3-dihydro-1-benzofuran
CID 2736964
(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
CID 58298394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C[C@@]1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2.CC(C)(C[C@]1(C(F)(F)F)O[C@H]1N)c1cc(F)cc2c1OCC2.
What is the InChIKey of (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?
The InChIKey is SCRMBIZUOLCJBU-GJSFELMDSA-N. The full InChI is InChI=1S/2C15H17F4NO2/c2*1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h2*5-6,12H,3-4,7,20H2,1-2H3/t2*12-,14+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 638.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160797956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).