ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine

C11H21F2NO — CID 142810444

IUPACethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC.CC
InChIInChI=1S/C9H15F2NO.C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-2/h4-5,8H,2,6,12H2,1,3H3;1-2H3/b7-4-;
InChIKeyUAQGTIKBMBGSPW-ZULQGGHCSA-N
MW221.29 g/mol
LogP3.10
Rot. Bonds5

About ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine

ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine (PubChem CID 142810444) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine.

Molecular Properties

Compound Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
PubChem CID142810444
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Nameethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC.CC
InChIInChI=1S/C9H15F2NO.C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-2/h4-5,8H,2,6,12H2,1,3H3;1-2H3/b7-4-;
InChIKeyUAQGTIKBMBGSPW-ZULQGGHCSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-5,5-difluoro-3-propan-2-yloxyhept-2-en-4-amine
CID 142810124
(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
3,3,3-Trifluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)propan-1-amine
CID 142856948
ethane;(Z)-5-ethoxy-3,3-difluoronon-5-en-8-yn-4-amine
CID 142883593
ethane;(5Z)-5-ethoxy-3,3-difluoroocta-1,5-dien-4-amine;2-ethoxy-3-methylbut-2-en-1-amine;fluoroethane
CID 143077022
ethane;3,3,3-trifluoro-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)propan-1-amine
CID 143080456
1-(3,4-dihydro-2H-pyran-6-yl)-3,3,3-trifluoropropan-1-amine
CID 102647258
1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluorobutan-1-amine
CID 102647826
1-(3,4-dihydro-2H-pyran-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 102649052
1-(3,4-dihydro-2H-pyran-6-yl)-2,2,2-trifluoroethanamine
CID 102649431

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The IUPAC name of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine (CID 142810444) is ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine.
What is the SMILES notation for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The canonical SMILES for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine is C=CC(F)(F)C(N)/C(=C/C)OCC.CC.
What is the InChIKey of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The InChIKey is UAQGTIKBMBGSPW-ZULQGGHCSA-N. The full InChI is InChI=1S/C9H15F2NO.C2H6/c1-4-7(13-6-3)8(12)9(10,11)5-2;1-2/h4-5,8H,2,6,12H2,1,3H3;1-2H3/b7-4-;.
What are the key properties of ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine has a molecular weight of 221.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine is sourced from PubChem (CID 142810444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).