(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine

C17H30FNO2S — CID 129313091

IUPAC(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)SCC1CCOCC1)C(OC)C(N)CF
InChIInChI=1S/C17H30FNO2S/c1-4-15(17(20-3)16(19)11-18)6-5-13(2)22-12-14-7-9-21-10-8-14/h4-6,13-14,16-17H,7-12,19H2,1-3H3/b6-5-,15-4+
InChIKeyBYHBUNVMWKNZKX-LFZRQRCSSA-N
MW331.50 g/mol
LogP3.35
Rot. Bonds9

About (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine (PubChem CID 129313091) has the molecular formula C17H30FNO2S and a molecular weight of 331.50 g/mol. Its IUPAC name is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine.

Molecular Properties

Compound Name(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
PubChem CID129313091
Molecular FormulaC17H30FNO2S
Molecular Weight331.50 g/mol
Exact Mass331.20
IUPAC Name(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
SMILESC/C=C(\C=C/C(C)SCC1CCOCC1)C(OC)C(N)CF
InChIInChI=1S/C17H30FNO2S/c1-4-15(17(20-3)16(19)11-18)6-5-13(2)22-12-14-7-9-21-10-8-14/h4-6,13-14,16-17H,7-12,19H2,1-3H3/b6-5-,15-4+
InChIKeyBYHBUNVMWKNZKX-LFZRQRCSSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.35
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-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine?
The IUPAC name of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine (CID 129313091) is (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine.
What is the SMILES notation for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine?
The canonical SMILES for (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine is C/C=C(\C=C/C(C)SCC1CCOCC1)C(OC)C(N)CF.
What is the InChIKey of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine?
The InChIKey is BYHBUNVMWKNZKX-LFZRQRCSSA-N. The full InChI is InChI=1S/C17H30FNO2S/c1-4-15(17(20-3)16(19)11-18)6-5-13(2)22-12-14-7-9-21-10-8-14/h4-6,13-14,16-17H,7-12,19H2,1-3H3/b6-5-,15-4+.
What are the key properties of (Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine?
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine has a molecular weight of 331.50 g/mol, XLogP of 3.35, 9 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-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine is sourced from PubChem (CID 129313091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).