ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine

C21H41F3N2O2 — CID 142810449

IUPACethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine
SMILESC=C/C=C(\OCC)C(N)C(F)(F)C=C.CC.CC/C(C)=C(/CN)OC.CCF
InChIInChI=1S/C10H15F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-6(2)7(5-8)9-3;1-2-3;1-2/h4-5,7,9H,1-2,6,13H2,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;7-6-;;
InChIKeyOAKLVNATJXWDPZ-FTNQWIKMSA-N
MW410.57 g/mol
LogP5.52
Rot. Bonds9

About ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine

ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine (PubChem CID 142810449) has the molecular formula C21H41F3N2O2 and a molecular weight of 410.57 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine
PubChem CID142810449
Molecular FormulaC21H41F3N2O2
Molecular Weight410.57 g/mol
Exact Mass410.31
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine
SMILESC=C/C=C(\OCC)C(N)C(F)(F)C=C.CC.CC/C(C)=C(/CN)OC.CCF
InChIInChI=1S/C10H15F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-6(2)7(5-8)9-3;1-2-3;1-2/h4-5,7,9H,1-2,6,13H2,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;7-6-;;
InChIKeyOAKLVNATJXWDPZ-FTNQWIKMSA-N
XLogP5.52
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine with MolForge

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Related Compounds

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
CID 142810444
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine
CID 142856904
ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
CID 143077022
(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine
CID 142810450
(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine
CID 143077023

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine (CID 142810449) is ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine is C=C/C=C(\OCC)C(N)C(F)(F)C=C.CC.CC/C(C)=C(/CN)OC.CCF.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine?
The InChIKey is OAKLVNATJXWDPZ-FTNQWIKMSA-N. The full InChI is InChI=1S/C10H15F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-6(2)7(5-8)9-3;1-2-3;1-2/h4-5,7,9H,1-2,6,13H2,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;7-6-;;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine?
ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine has a molecular weight of 410.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5,7-trien-4-amine;fluoroethane;(Z)-2-methoxy-3-methylpent-2-en-1-amine is sourced from PubChem (CID 142810449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).