[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol

C13H15BrF3NO2 — CID 122484493

IUPAC[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol
SMILESCC(F)(F)[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO
InChIInChI=1S/C13H15BrF3NO2/c1-12(16,17)11-9(5-19)13(18,6-20-11)8-4-7(14)2-3-10(8)15/h2-4,9,11,19H,5-6,18H2,1H3/t9-,11+,13-/m1/s1
InChIKeyRZECAKUPWIWBRJ-SUZMYJTESA-N
MW354.17 g/mol
LogP2.40
Rot. Bonds3

About [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol

[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol (PubChem CID 122484493) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol
PubChem CID122484493
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol
SMILESCC(F)(F)[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO
InChIInChI=1S/C13H15BrF3NO2/c1-12(16,17)11-9(5-19)13(18,6-20-11)8-4-7(14)2-3-10(8)15/h2-4,9,11,19H,5-6,18H2,1H3/t9-,11+,13-/m1/s1
InChIKeyRZECAKUPWIWBRJ-SUZMYJTESA-N
XLogP2.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol?
The IUPAC name of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol (CID 122484493) is [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol?
The canonical SMILES for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol is CC(F)(F)[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO.
What is the InChIKey of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol?
The InChIKey is RZECAKUPWIWBRJ-SUZMYJTESA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(16,17)11-9(5-19)13(18,6-20-11)8-4-7(14)2-3-10(8)15/h2-4,9,11,19H,5-6,18H2,1H3/t9-,11+,13-/m1/s1.
What are the key properties of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol?
[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol has a molecular weight of 354.17 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-(1,1-difluoroethyl)oxolan-3-yl]methanol is sourced from PubChem (CID 122484493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).