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

C12H22FNO3S — CID 143418404

IUPAC(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
InChIInChI=1S/C12H22FNO3S/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16/h4-5,7,11-12H,6,8-9,14H2,1-3H3/b7-5-,10-4+
InChIKeyIVZSMQITOKUSEI-ACUVPTBSSA-N
MW279.38 g/mol
LogP1.24
Rot. Bonds8

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

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine (PubChem CID 143418404) has the molecular formula C12H22FNO3S and a molecular weight of 279.38 g/mol. Its IUPAC name is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine.

Molecular Properties

Compound Name(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine
PubChem CID143418404
Molecular FormulaC12H22FNO3S
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name(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
InChIInChI=1S/C12H22FNO3S/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16/h4-5,7,11-12H,6,8-9,14H2,1-3H3/b7-5-,10-4+
InChIKeyIVZSMQITOKUSEI-ACUVPTBSSA-N
XLogP1.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.24
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 (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The IUPAC name of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine (CID 143418404) is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine.
What is the SMILES notation for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The canonical SMILES for (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.
What is the InChIKey of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
The InChIKey is IVZSMQITOKUSEI-ACUVPTBSSA-N. The full InChI is InChI=1S/C12H22FNO3S/c1-4-10(12(17-2)11(14)9-13)7-5-6-8-18(3,15)16/h4-5,7,11-12H,6,8-9,14H2,1-3H3/b7-5-,10-4+.
What are the key properties of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine?
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine has a molecular weight of 279.38 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-8-methylsulfonyloct-5-en-2-amine is sourced from PubChem (CID 143418404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).