methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate

C10H15ClFN5O — CID 168935699

IUPACmethyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate
SMILES[H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)N/C=C(N)\C(F)=N\[H]
InChIInChI=1S/C10H15ClFN5O/c1-5(17-4-7(13)9(12)15)6(3-8(11)14)10(16)18-2/h3-5,14-17H,13H2,1-2H3/b6-3-,7-4+,14-8-,15-9-,16-10-/t5-/m0/s1
InChIKeyWJQFOUWKIOBTSE-CNABHREJSA-N
MW275.71 g/mol
LogP1.48
Rot. Bonds6

About methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate

methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate (PubChem CID 168935699) has the molecular formula C10H15ClFN5O and a molecular weight of 275.71 g/mol. Its IUPAC name is methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate.

Molecular Properties

Compound Namemethyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate
PubChem CID168935699
Molecular FormulaC10H15ClFN5O
Molecular Weight275.71 g/mol
Exact Mass275.09
IUPAC Namemethyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate
SMILES[H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)N/C=C(N)\C(F)=N\[H]
InChIInChI=1S/C10H15ClFN5O/c1-5(17-4-7(13)9(12)15)6(3-8(11)14)10(16)18-2/h3-5,14-17H,13H2,1-2H3/b6-3-,7-4+,14-8-,15-9-,16-10-/t5-/m0/s1
InChIKeyWJQFOUWKIOBTSE-CNABHREJSA-N
XLogP1.48
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate?
The IUPAC name of methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate (CID 168935699) is methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate.
What is the SMILES notation for methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate?
The canonical SMILES for methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate is [H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)N/C=C(N)\C(F)=N\[H].
What is the InChIKey of methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate?
The InChIKey is WJQFOUWKIOBTSE-CNABHREJSA-N. The full InChI is InChI=1S/C10H15ClFN5O/c1-5(17-4-7(13)9(12)15)6(3-8(11)14)10(16)18-2/h3-5,14-17H,13H2,1-2H3/b6-3-,7-4+,14-8-,15-9-,16-10-/t5-/m0/s1.
What are the key properties of methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate?
methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate has a molecular weight of 275.71 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(1S)-1-[[(E)-2-amino-3-fluoro-3-iminoprop-1-enyl]amino]ethyl]-4-chloro-4-iminobut-2-enimidate is sourced from PubChem (CID 168935699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).