(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine

C12H18FNO3S — CID 71050085

IUPAC(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine
SMILESCOCCS(=O)(=O)c1ccc(C[C@H](N)CF)cc1
InChIInChI=1S/C12H18FNO3S/c1-17-6-7-18(15,16)12-4-2-10(3-5-12)8-11(14)9-13/h2-5,11H,6-9,14H2,1H3/t11-/m0/s1
InChIKeyICZHPBQHAMOKCW-NSHDSACASA-N
MW275.35 g/mol
LogP0.95
Rot. Bonds7

About (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine

(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine (PubChem CID 71050085) has the molecular formula C12H18FNO3S and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine
PubChem CID71050085
Molecular FormulaC12H18FNO3S
Molecular Weight275.35 g/mol
Exact Mass275.10
IUPAC Name(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine
SMILESCOCCS(=O)(=O)c1ccc(C[C@H](N)CF)cc1
InChIInChI=1S/C12H18FNO3S/c1-17-6-7-18(15,16)12-4-2-10(3-5-12)8-11(14)9-13/h2-5,11H,6-9,14H2,1H3/t11-/m0/s1
InChIKeyICZHPBQHAMOKCW-NSHDSACASA-N
XLogP0.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine (CID 71050085) is (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine is COCCS(=O)(=O)c1ccc(C[C@H](N)CF)cc1.
What is the InChIKey of (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine?
The InChIKey is ICZHPBQHAMOKCW-NSHDSACASA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-17-6-7-18(15,16)12-4-2-10(3-5-12)8-11(14)9-13/h2-5,11H,6-9,14H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine?
(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine has a molecular weight of 275.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine is sourced from PubChem (CID 71050085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).