ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane

C21H43F3N2O2 — CID 143077022

IUPACethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
SMILESC=CC(F)(F)C(N)/C(=C/CC)OCC.CC.CCF.CCOC(CN)=C(C)C
InChIInChI=1S/C10H17F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-9-7(5-8)6(2)3;1-2-3;1-2/h5,7,9H,2,4,6,13H2,1,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;;;
InChIKeyPYPUYUWNCLITHC-IRYVOTIRSA-N
MW412.58 g/mol
LogP5.74
Rot. Bonds9

About ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane

ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane (PubChem CID 143077022) has the molecular formula C21H43F3N2O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
PubChem CID143077022
Molecular FormulaC21H43F3N2O2
Molecular Weight412.58 g/mol
Exact Mass412.33
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
SMILESC=CC(F)(F)C(N)/C(=C/CC)OCC.CC.CCF.CCOC(CN)=C(C)C
InChIInChI=1S/C10H17F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-9-7(5-8)6(2)3;1-2-3;1-2/h5,7,9H,2,4,6,13H2,1,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;;;
InChIKeyPYPUYUWNCLITHC-IRYVOTIRSA-N
XLogP5.74
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.74
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'}

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Related Compounds

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
CID 142810444
(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
CID 142810445
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
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine
CID 142856904
(Z)-4-ethoxy-1,1,1-trifluorohept-4-en-3-amine
CID 143076621
(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-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane (CID 143077022) is ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane is C=CC(F)(F)C(N)/C(=C/CC)OCC.CC.CCF.CCOC(CN)=C(C)C.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane?
The InChIKey is PYPUYUWNCLITHC-IRYVOTIRSA-N. The full InChI is InChI=1S/C10H17F2NO.C7H15NO.C2H5F.C2H6/c1-4-7-8(14-6-3)9(13)10(11,12)5-2;1-4-9-7(5-8)6(2)3;1-2-3;1-2/h5,7,9H,2,4,6,13H2,1,3H3;4-5,8H2,1-3H3;2H2,1H3;1-2H3/b8-7-;;;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane?
ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane has a molecular weight of 412.58 g/mol, XLogP of 5.74, 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-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane is sourced from PubChem (CID 143077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).