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

C21H45F3N2O2 — CID 142856904

IUPACethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC.CC.CC.CCF.COC(CN)=C(C)C
InChIInChI=1S/C9H15F2NO.C6H13NO.C2H5F.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)6(4-7)8-3;1-2-3;2*1-2/h4-5,8H,2,6,12H2,1,3H3;4,7H2,1-3H3;2H2,1H3;2*1-2H3/b7-4-;;;;
InChIKeyZMFVFBBJINWAPH-QMWGEBFZSA-N
MW414.60 g/mol
LogP5.99
Rot. Bonds7

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

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine (PubChem CID 142856904) has the molecular formula C21H45F3N2O2 and a molecular weight of 414.60 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine
PubChem CID142856904
Molecular FormulaC21H45F3N2O2
Molecular Weight414.60 g/mol
Exact Mass414.34
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC.CC.CC.CCF.COC(CN)=C(C)C
InChIInChI=1S/C9H15F2NO.C6H13NO.C2H5F.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)6(4-7)8-3;1-2-3;2*1-2/h4-5,8H,2,6,12H2,1,3H3;4,7H2,1-3H3;2H2,1H3;2*1-2H3/b7-4-;;;;
InChIKeyZMFVFBBJINWAPH-QMWGEBFZSA-N
XLogP5.99
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.99
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-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
CID 143077022
(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-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine (CID 142856904) is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine is C=CC(F)(F)C(N)/C(=C/C)OCC.CC.CC.CCF.COC(CN)=C(C)C.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine?
The InChIKey is ZMFVFBBJINWAPH-QMWGEBFZSA-N. The full InChI is InChI=1S/C9H15F2NO.C6H13NO.C2H5F.2C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-5(2)6(4-7)8-3;1-2-3;2*1-2/h4-5,8H,2,6,12H2,1,3H3;4,7H2,1-3H3;2H2,1H3;2*1-2H3/b7-4-;;;;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine?
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine has a molecular weight of 414.60 g/mol, XLogP of 5.99, 7 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-difluorohepta-1,5-dien-4-amine;fluoroethane;2-methoxy-3-methylbut-2-en-1-amine is sourced from PubChem (CID 142856904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).