ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine

C14H28FNO3S — CID 143418403

IUPACethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine
SMILESC/C=C(\C=C/CCS(C)(=O)=O)C(OC)C(N)CF.CC
InChIInChI=1S/C12H22FNO3S.C2H6/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16;1-2/h4-5,7,11-12H,6,8-9,14H2,1-3H3;1-2H3/b7-5-,10-4+;
InChIKeyQYCOMOLFKPDOKV-SLJMBTGWSA-N
MW309.45 g/mol
LogP2.26
Rot. Bonds8

About ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine

ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine (PubChem CID 143418403) has the molecular formula C14H28FNO3S and a molecular weight of 309.45 g/mol. Its IUPAC name is ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine.

Molecular Properties

Compound Nameethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine
PubChem CID143418403
Molecular FormulaC14H28FNO3S
Molecular Weight309.45 g/mol
Exact Mass309.18
IUPAC Nameethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine
SMILESC/C=C(\C=C/CCS(C)(=O)=O)C(OC)C(N)CF.CC
InChIInChI=1S/C12H22FNO3S.C2H6/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16;1-2/h4-5,7,11-12H,6,8-9,14H2,1-3H3;1-2H3/b7-5-,10-4+;
InChIKeyQYCOMOLFKPDOKV-SLJMBTGWSA-N
XLogP2.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The IUPAC name of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine (CID 143418403) is ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine.
What is the SMILES notation for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The canonical SMILES for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine is C/C=C(\C=C/CCS(C)(=O)=O)C(OC)C(N)CF.CC.
What is the InChIKey of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The InChIKey is QYCOMOLFKPDOKV-SLJMBTGWSA-N. The full InChI is InChI=1S/C12H22FNO3S.C2H6/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16;1-2/h4-5,7,11-12H,6,8-9,14H2,1-3H3;1-2H3/b7-5-,10-4+;.
What are the key properties of ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine has a molecular weight of 309.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine is sourced from PubChem (CID 143418403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).