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

C13H19F2NO3S — CID 65189676

IUPAC1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)C(CN)c1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)10(7-16)9-5-4-8(14)6-11(9)15/h4-6,10,12,17H,7,16H2,1-3H3
InChIKeyBGYCANMBOAGEOR-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.19
Rot. Bonds5

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

1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol (PubChem CID 65189676) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
PubChem CID65189676
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
SMILESCC(C)(C(O)C(CN)c1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)10(7-16)9-5-4-8(14)6-11(9)15/h4-6,10,12,17H,7,16H2,1-3H3
InChIKeyBGYCANMBOAGEOR-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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Related Compounds

1-amino-2-(2,4-difluorophenyl)-4-methylpentan-3-ol
CID 65189911
1-(2-chloro-5-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105397615
3-amino-1-(2,4-difluorophenyl)-2-(2-fluorophenyl)propan-1-ol
CID 65185411
3-amino-2-(2,4-difluorophenyl)-1-(2,2-dimethylcyclopropyl)propan-1-ol
CID 107003524
3-amino-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 65189574
3-amino-2-(2,4-difluorophenyl)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 65189770
3-amino-1-(3,5-dibromophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 107981149
1-amino-2-(2,4-difluorophenyl)-5-phenylpentan-3-ol
CID 65189724
2-(aminomethyl)-1-(2,4-difluorophenyl)butan-1-ol
CID 65187853
3-amino-1-(3-chloro-4-fluorophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 82876956
3-amino-1-(3-bromo-2-fluorophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 107955043
3-amino-1-(3-bromophenyl)-2-(2,4-difluorophenyl)propan-1-ol
CID 65189194

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The IUPAC name of 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol (CID 65189676) is 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol.
What is the SMILES notation for 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The canonical SMILES for 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol is CC(C)(C(O)C(CN)c1ccc(F)cc1F)S(C)(=O)=O.
What is the InChIKey of 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
The InChIKey is BGYCANMBOAGEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-13(2,20(3,18)19)12(17)10(7-16)9-5-4-8(14)6-11(9)15/h4-6,10,12,17H,7,16H2,1-3H3.
What are the key properties of 1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol?
1-amino-2-(2,4-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-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol is sourced from PubChem (CID 65189676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).