(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine

C11H15F2NO2S — CID 166062873

IUPAC(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
SMILESC[C@@H](F)[C@H](N)[C@@H](F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15F2NO2S/c1-7(12)11(14)10(13)8-3-5-9(6-4-8)17(2,15)16/h3-7,10-11H,14H2,1-2H3/t7-,10+,11+/m1/s1
InChIKeyCRSYAPOUCHVWQU-GGVZMXCHSA-N
MW263.31 g/mol
LogP1.79
Rot. Bonds4

About (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine

(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine (PubChem CID 166062873) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine.

Molecular Properties

Compound Name(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
PubChem CID166062873
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
SMILESC[C@@H](F)[C@H](N)[C@@H](F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15F2NO2S/c1-7(12)11(14)10(13)8-3-5-9(6-4-8)17(2,15)16/h3-7,10-11H,14H2,1-2H3/t7-,10+,11+/m1/s1
InChIKeyCRSYAPOUCHVWQU-GGVZMXCHSA-N
XLogP1.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine?
The IUPAC name of (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine (CID 166062873) is (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine.
What is the SMILES notation for (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine?
The canonical SMILES for (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine is C[C@@H](F)[C@H](N)[C@@H](F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine?
The InChIKey is CRSYAPOUCHVWQU-GGVZMXCHSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-7(12)11(14)10(13)8-3-5-9(6-4-8)17(2,15)16/h3-7,10-11H,14H2,1-2H3/t7-,10+,11+/m1/s1.
What are the key properties of (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine?
(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine has a molecular weight of 263.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine is sourced from PubChem (CID 166062873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).