1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol

C13H19F2NO3S — CID 65189382

IUPAC1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)C(CN)c1cc(F)cc(F)c1)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)11(7-16)8-4-9(14)6-10(15)5-8/h4-6,11-12,17H,7,16H2,1-3H3
InChIKeyGSJRIYVMBPFYHI-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.19
Rot. Bonds5

About 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol

1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol (PubChem CID 65189382) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
PubChem CID65189382
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)C(CN)c1cc(F)cc(F)c1)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)11(7-16)8-4-9(14)6-10(15)5-8/h4-6,11-12,17H,7,16H2,1-3H3
InChIKeyGSJRIYVMBPFYHI-UHFFFAOYSA-N
XLogP1.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The IUPAC name of 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol (CID 65189382) is 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol.
What is the SMILES notation for 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The canonical SMILES for 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol is CC(C)(C(O)C(CN)c1cc(F)cc(F)c1)S(C)(=O)=O.
What is the InChIKey of 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The InChIKey is GSJRIYVMBPFYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)11(7-16)8-4-9(14)6-10(15)5-8/h4-6,11-12,17H,7,16H2,1-3H3.
What are the key properties of 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol has a molecular weight of 307.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,5-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol is sourced from PubChem (CID 65189382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).