ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate

C10H13F5N2O2 — CID 167506955

IUPACethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C(N)=C(C)/C=C(\N)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5N2O2/c1-3-19-8(18)7(17)5(2)4-6(16)9(11,12)10(13,14)15/h4H,3,16-17H2,1-2H3/b6-4-,7-5-
InChIKeyVYWMOXJBSQEHTN-PEPZGXQESA-N
MW288.22 g/mol
LogP1.82
Rot. Bonds4

About ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate

ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate (PubChem CID 167506955) has the molecular formula C10H13F5N2O2 and a molecular weight of 288.22 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate
PubChem CID167506955
Molecular FormulaC10H13F5N2O2
Molecular Weight288.22 g/mol
Exact Mass288.09
IUPAC Nameethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C(N)=C(C)/C=C(\N)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5N2O2/c1-3-19-8(18)7(17)5(2)4-6(16)9(11,12)10(13,14)15/h4H,3,16-17H2,1-2H3/b6-4-,7-5-
InChIKeyVYWMOXJBSQEHTN-PEPZGXQESA-N
XLogP1.82
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-amino-1,1,1,5,5,6,6,6-octafluorohex-3-en-2-one
CID 117063906
(Z)-5-amino-6,6,7,7,7-pentafluoro-2,2-dimethylhept-4-en-3-one
CID 12869248
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl (Z)-4-amino-5,5,5-trifluoro-2-iminopent-3-enoate
CID 177007000
ethyl 2-ethylidene-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecanoate
CID 155682591
propyl 3-amino-4-fluoro-4-methylhept-2-enoate
CID 139829355
bis(ethyl 2-amino-3-methylbut-2-enoate);sulfuric acid
CID 174852993
ethyl (Z)-2-amino-3-aminosulfanylbut-2-enoate
CID 164861592
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate (CID 167506955) is ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate is CCOC(=O)/C(N)=C(C)/C=C(\N)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate?
The InChIKey is VYWMOXJBSQEHTN-PEPZGXQESA-N. The full InChI is InChI=1S/C10H13F5N2O2/c1-3-19-8(18)7(17)5(2)4-6(16)9(11,12)10(13,14)15/h4H,3,16-17H2,1-2H3/b6-4-,7-5-.
What are the key properties of ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate?
ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate has a molecular weight of 288.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-2,5-diamino-6,6,7,7,7-pentafluoro-3-methylhepta-2,4-dienoate is sourced from PubChem (CID 167506955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).