1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine

C12H16FNO3S — CID 117435672

IUPAC1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(S(=O)(=O)C2COC2)c(F)c1
InChIInChI=1S/C12H16FNO3S/c1-8(14)4-9-2-3-12(11(13)5-9)18(15,16)10-6-17-7-10/h2-3,5,8,10H,4,6-7,14H2,1H3
InChIKeyTWYCFMMSZHXGFK-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.89
Rot. Bonds4

About 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine

1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine (PubChem CID 117435672) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine
PubChem CID117435672
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(S(=O)(=O)C2COC2)c(F)c1
InChIInChI=1S/C12H16FNO3S/c1-8(14)4-9-2-3-12(11(13)5-9)18(15,16)10-6-17-7-10/h2-3,5,8,10H,4,6-7,14H2,1H3
InChIKeyTWYCFMMSZHXGFK-UHFFFAOYSA-N
XLogP0.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine (CID 117435672) is 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine is CC(N)Cc1ccc(S(=O)(=O)C2COC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine?
The InChIKey is TWYCFMMSZHXGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-8(14)4-9-2-3-12(11(13)5-9)18(15,16)10-6-17-7-10/h2-3,5,8,10H,4,6-7,14H2,1H3.
What are the key properties of 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine?
1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine has a molecular weight of 273.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]propan-2-amine is sourced from PubChem (CID 117435672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).