(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine

C15H17F4NO2 — CID 89250475

IUPAC(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine
SMILESCC(C)(CC1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H17F4NO2/c1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h5-6,12H,3-4,7,20H2,1-2H3/t12-,14?/m0/s1
InChIKeyGXJWPSNQKPQVTC-NBFOIZRFSA-N
MW319.30 g/mol
LogP3.04
Rot. Bonds3

About (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine

(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine (PubChem CID 89250475) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine.

Molecular Properties

Compound Name(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine
PubChem CID89250475
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine
SMILESCC(C)(CC1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H17F4NO2/c1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h5-6,12H,3-4,7,20H2,1-2H3/t12-,14?/m0/s1
InChIKeyGXJWPSNQKPQVTC-NBFOIZRFSA-N
XLogP3.04
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine?
The IUPAC name of (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine (CID 89250475) is (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine.
What is the SMILES notation for (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine?
The canonical SMILES for (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine is CC(C)(CC1(C(F)(F)F)O[C@@H]1N)c1cc(F)cc2c1OCC2.
What is the InChIKey of (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine?
The InChIKey is GXJWPSNQKPQVTC-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-13(2,7-14(12(20)22-14)15(17,18)19)10-6-9(16)5-8-3-4-21-11(8)10/h5-6,12H,3-4,7,20H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine?
(2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine has a molecular weight of 319.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-3-(trifluoromethyl)oxiran-2-amine is sourced from PubChem (CID 89250475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).