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

C10H12FNO2S — CID 117330415

IUPAC(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(/C=C/CN)cc1F
InChIInChI=1S/C10H12FNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyHRHIHCGTOXDICI-NSCUHMNNSA-N
MW229.28 g/mol
LogP1.20
Rot. Bonds3

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

(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine (PubChem CID 117330415) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
PubChem CID117330415
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1ccc(/C=C/CN)cc1F
InChIInChI=1S/C10H12FNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyHRHIHCGTOXDICI-NSCUHMNNSA-N
XLogP1.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468724
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
5-(3-aminoprop-1-enyl)-2-fluorobenzaldehyde
CID 169463454
3-(3-fluoro-4-hydrazinylphenyl)prop-2-en-1-amine
CID 169463504
(E)-3-(5-bromo-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468723
2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
CID 57466812
(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine (CID 117330415) is (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine is CS(=O)(=O)c1ccc(/C=C/CN)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine?
The InChIKey is HRHIHCGTOXDICI-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12FNO2S/c1-15(13,14)10-5-4-8(3-2-6-12)7-9(10)11/h2-5,7H,6,12H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine?
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine has a molecular weight of 229.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117330415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).