(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol

C10H11BrF3NO — CID 70654678

IUPAC(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
SMILESN[C@@](CCO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C10H11BrF3NO/c11-6-1-2-8(12)7(5-6)10(15,3-4-16)9(13)14/h1-2,5,9,16H,3-4,15H2/t10-/m0/s1
InChIKeyPXFPABCLERHSCJ-JTQLQIEISA-N
MW298.10 g/mol
LogP2.39
Rot. Bonds4

About (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol

(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol (PubChem CID 70654678) has the molecular formula C10H11BrF3NO and a molecular weight of 298.10 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
PubChem CID70654678
Molecular FormulaC10H11BrF3NO
Molecular Weight298.10 g/mol
Exact Mass297.00
IUPAC Name(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol
SMILESN[C@@](CCO)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C10H11BrF3NO/c11-6-1-2-8(12)7(5-6)10(15,3-4-16)9(13)14/h1-2,5,9,16H,3-4,15H2/t10-/m0/s1
InChIKeyPXFPABCLERHSCJ-JTQLQIEISA-N
XLogP2.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol?
The IUPAC name of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol (CID 70654678) is (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol is N[C@@](CCO)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol?
The InChIKey is PXFPABCLERHSCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrF3NO/c11-6-1-2-8(12)7(5-6)10(15,3-4-16)9(13)14/h1-2,5,9,16H,3-4,15H2/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol?
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol has a molecular weight of 298.10 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-4,4-difluorobutan-1-ol is sourced from PubChem (CID 70654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).