(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine

C17H17F2NO3S — CID 42623358

IUPAC(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17F2NO3S/c18-14-3-1-13(2-4-14)12-24(21,22)17-7-5-16(6-8-17)23-11-15(19)9-10-20/h1-9H,10-12,20H2/b15-9+
InChIKeyMIYGLQPCMZOFDZ-OQLLNIDSSA-N
MW353.39 g/mol
LogP2.99
Rot. Bonds7

About (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine

(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine (PubChem CID 42623358) has the molecular formula C17H17F2NO3S and a molecular weight of 353.39 g/mol. Its IUPAC name is (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine
PubChem CID42623358
Molecular FormulaC17H17F2NO3S
Molecular Weight353.39 g/mol
Exact Mass353.09
IUPAC Name(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine
SMILESNC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17F2NO3S/c18-14-3-1-13(2-4-14)12-24(21,22)17-7-5-16(6-8-17)23-11-15(19)9-10-20/h1-9H,10-12,20H2/b15-9+
InChIKeyMIYGLQPCMZOFDZ-OQLLNIDSSA-N
XLogP2.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine (CID 42623358) is (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine is NC/C=C(/F)COc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine?
The InChIKey is MIYGLQPCMZOFDZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H17F2NO3S/c18-14-3-1-13(2-4-14)12-24(21,22)17-7-5-16(6-8-17)23-11-15(19)9-10-20/h1-9H,10-12,20H2/b15-9+.
What are the key properties of (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine?
(E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine has a molecular weight of 353.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-[4-[(4-fluorophenyl)methylsulfonyl]phenoxy]but-2-en-1-amine is sourced from PubChem (CID 42623358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).