ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate

C15H20F2N2O2 — CID 164593620

IUPACethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate
SMILESCCOC(=O)C/C=C(/CCc1c(F)ccc(N)c1F)NC
InChIInChI=1S/C15H20F2N2O2/c1-3-21-14(20)9-5-10(19-2)4-6-11-12(16)7-8-13(18)15(11)17/h5,7-8,19H,3-4,6,9,18H2,1-2H3/b10-5-
InChIKeyFWJKROABADIHPV-YHYXMXQVSA-N
MW298.33 g/mol
LogP2.54
Rot. Bonds7

About ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate

ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate (PubChem CID 164593620) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate
PubChem CID164593620
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Nameethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate
SMILESCCOC(=O)C/C=C(/CCc1c(F)ccc(N)c1F)NC
InChIInChI=1S/C15H20F2N2O2/c1-3-21-14(20)9-5-10(19-2)4-6-11-12(16)7-8-13(18)15(11)17/h5,7-8,19H,3-4,6,9,18H2,1-2H3/b10-5-
InChIKeyFWJKROABADIHPV-YHYXMXQVSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
CID 170796183
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
2-(3-amino-2,6-difluorophenyl)acetic acid
CID 18405488
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate?
The IUPAC name of ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate (CID 164593620) is ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate.
What is the SMILES notation for ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate?
The canonical SMILES for ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate is CCOC(=O)C/C=C(/CCc1c(F)ccc(N)c1F)NC.
What is the InChIKey of ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate?
The InChIKey is FWJKROABADIHPV-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-3-21-14(20)9-5-10(19-2)4-6-11-12(16)7-8-13(18)15(11)17/h5,7-8,19H,3-4,6,9,18H2,1-2H3/b10-5-.
What are the key properties of ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate?
ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate has a molecular weight of 298.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(3-amino-2,6-difluorophenyl)-4-(methylamino)hex-3-enoate is sourced from PubChem (CID 164593620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).