(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine

C13H21F2NOS — CID 129313857

IUPAC(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine
SMILESC=C(/C=C\C(=C/C)C(OC)C(N)CF)SCCF
InChIInChI=1S/C13H21F2NOS/c1-4-11(13(17-3)12(16)9-15)6-5-10(2)18-8-7-14/h4-6,12-13H,2,7-9,16H2,1,3H3/b6-5-,11-4+
InChIKeyPGQHNKWCFCSZTQ-VWXLBWAMSA-N
MW277.38 g/mol
LogP3.02
Rot. Bonds9

About (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine

(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine (PubChem CID 129313857) has the molecular formula C13H21F2NOS and a molecular weight of 277.38 g/mol. Its IUPAC name is (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine.

Molecular Properties

Compound Name(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine
PubChem CID129313857
Molecular FormulaC13H21F2NOS
Molecular Weight277.38 g/mol
Exact Mass277.13
IUPAC Name(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine
SMILESC=C(/C=C\C(=C/C)C(OC)C(N)CF)SCCF
InChIInChI=1S/C13H21F2NOS/c1-4-11(13(17-3)12(16)9-15)6-5-10(2)18-8-7-14/h4-6,12-13H,2,7-9,16H2,1,3H3/b6-5-,11-4+
InChIKeyPGQHNKWCFCSZTQ-VWXLBWAMSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine?
The IUPAC name of (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine (CID 129313857) is (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine.
What is the SMILES notation for (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine?
The canonical SMILES for (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine is C=C(/C=C\C(=C/C)C(OC)C(N)CF)SCCF.
What is the InChIKey of (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine?
The InChIKey is PGQHNKWCFCSZTQ-VWXLBWAMSA-N. The full InChI is InChI=1S/C13H21F2NOS/c1-4-11(13(17-3)12(16)9-15)6-5-10(2)18-8-7-14/h4-6,12-13H,2,7-9,16H2,1,3H3/b6-5-,11-4+.
What are the key properties of (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine?
(4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine has a molecular weight of 277.38 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4-ethylidene-1-fluoro-7-(2-fluoroethylsulfanyl)-3-methoxyocta-5,7-dien-2-amine is sourced from PubChem (CID 129313857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).