(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine

C12H18FNO2S — CID 71050131

IUPAC(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(C[C@H](N)CF)cc1
InChIInChI=1S/C12H18FNO2S/c1-9(2)17(15,16)12-5-3-10(4-6-12)7-11(14)8-13/h3-6,9,11H,7-8,14H2,1-2H3/t11-/m0/s1
InChIKeySUQFWJXIMAYPQT-NSHDSACASA-N
MW259.35 g/mol
LogP1.71
Rot. Bonds5

About (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine

(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine (PubChem CID 71050131) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine
PubChem CID71050131
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(C[C@H](N)CF)cc1
InChIInChI=1S/C12H18FNO2S/c1-9(2)17(15,16)12-5-3-10(4-6-12)7-11(14)8-13/h3-6,9,11H,7-8,14H2,1-2H3/t11-/m0/s1
InChIKeySUQFWJXIMAYPQT-NSHDSACASA-N
XLogP1.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine?
The IUPAC name of (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine (CID 71050131) is (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine is CC(C)S(=O)(=O)c1ccc(C[C@H](N)CF)cc1.
What is the InChIKey of (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine?
The InChIKey is SUQFWJXIMAYPQT-NSHDSACASA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)17(15,16)12-5-3-10(4-6-12)7-11(14)8-13/h3-6,9,11H,7-8,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine?
(2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-(4-propan-2-ylsulfonylphenyl)propan-2-amine is sourced from PubChem (CID 71050131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).