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

C9H15F2NO — CID 142810445

IUPAC(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC
InChIInChI=1S/C9H15F2NO/c1-4-7(13-6-3)8(12)9(10,11)5-2/h4-5,8H,2,6,12H2,1,3H3/b7-4-
InChIKeyRIJDSKOVNGIQGH-DAXSKMNVSA-N
MW191.22 g/mol
LogP2.08
Rot. Bonds5

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

(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine (PubChem CID 142810445) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine.

Molecular Properties

Compound Name(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
PubChem CID142810445
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine
SMILESC=CC(F)(F)C(N)/C(=C/C)OCC
InChIInChI=1S/C9H15F2NO/c1-4-7(13-6-3)8(12)9(10,11)5-2/h4-5,8H,2,6,12H2,1,3H3/b7-4-
InChIKeyRIJDSKOVNGIQGH-DAXSKMNVSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.08
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

3H-phentolamine
CID 20028870
(Z)-5,5-difluoro-3-propan-2-yloxyhept-2-en-4-amine
CID 142810124
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
3,3,3-Trifluoro-1-(2-methyl-2,3-dihydrofuran-5-yl)propan-1-amine
CID 142856948
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
2,2-difluoro-1-(2-methyl-2H-pyran-6-yl)but-3-en-1-amine
CID 143080518
1-(3,4-dihydro-2H-pyran-6-yl)-3,3,3-trifluoropropan-1-amine
CID 102647258
1-(3,4-dihydro-2H-pyran-6-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 102647259
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The IUPAC name of (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine (CID 142810445) is (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine.
What is the SMILES notation for (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The canonical SMILES for (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine is C=CC(F)(F)C(N)/C(=C/C)OCC.
What is the InChIKey of (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
The InChIKey is RIJDSKOVNGIQGH-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-4-7(13-6-3)8(12)9(10,11)5-2/h4-5,8H,2,6,12H2,1,3H3/b7-4-.
What are the key properties of (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine?
(5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine has a molecular weight of 191.22 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethoxy-3,3-difluorohepta-1,5-dien-4-amine is sourced from PubChem (CID 142810445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).