(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine

C11H14FNO2S — CID 25013286

IUPAC(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine
SMILESCS(=O)(=O)c1cccc(C/C=C(/F)CN)c1
InChIInChI=1S/C11H14FNO2S/c1-16(14,15)11-4-2-3-9(7-11)5-6-10(12)8-13/h2-4,6-7H,5,8,13H2,1H3/b10-6+
InChIKeyAUGIPXPVYGQYCT-UXBLZVDNSA-N
MW243.30 g/mol
LogP1.44
Rot. Bonds4

About (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine

(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine (PubChem CID 25013286) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine
PubChem CID25013286
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine
SMILESCS(=O)(=O)c1cccc(C/C=C(/F)CN)c1
InChIInChI=1S/C11H14FNO2S/c1-16(14,15)11-4-2-3-9(7-11)5-6-10(12)8-13/h2-4,6-7H,5,8,13H2,1H3/b10-6+
InChIKeyAUGIPXPVYGQYCT-UXBLZVDNSA-N
XLogP1.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine?
The IUPAC name of (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine (CID 25013286) is (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine.
What is the SMILES notation for (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine?
The canonical SMILES for (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine is CS(=O)(=O)c1cccc(C/C=C(/F)CN)c1.
What is the InChIKey of (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine?
The InChIKey is AUGIPXPVYGQYCT-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-16(14,15)11-4-2-3-9(7-11)5-6-10(12)8-13/h2-4,6-7H,5,8,13H2,1H3/b10-6+.
What are the key properties of (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine?
(E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine has a molecular weight of 243.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-4-(3-methylsulfonylphenyl)but-2-en-1-amine is sourced from PubChem (CID 25013286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).