(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol

C9H12F3NO2 — CID 40895474

IUPAC(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol
SMILESCc1ccc([C@@](O)(CCN)C(F)(F)F)o1
InChIInChI=1S/C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3/t8-/m0/s1
InChIKeyLGRROCWYDUUILY-QMMMGPOBSA-N
MW223.19 g/mol
LogP1.69
Rot. Bonds3

About (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol

(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol (PubChem CID 40895474) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol
PubChem CID40895474
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol
SMILESCc1ccc([C@@](O)(CCN)C(F)(F)F)o1
InChIInChI=1S/C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3/t8-/m0/s1
InChIKeyLGRROCWYDUUILY-QMMMGPOBSA-N
XLogP1.69
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol?
The IUPAC name of (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol (CID 40895474) is (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol.
What is the SMILES notation for (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol?
The canonical SMILES for (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol is Cc1ccc([C@@](O)(CCN)C(F)(F)F)o1.
What is the InChIKey of (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol?
The InChIKey is LGRROCWYDUUILY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4-5,13H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol?
(2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol has a molecular weight of 223.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol is sourced from PubChem (CID 40895474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).