N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen

C22H31F3N4O3 — CID 155718532

IUPACN-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen
SMILESC/N=C(/C=C(\N)C(C)(F)F)C(=O)NCCC(=O)OC.C=C(N=C(C)C)c1cccc(F)c1.[H][H]
InChIInChI=1S/C11H17F2N3O3.C11H12FN.H2/c1-11(12,13)8(14)6-7(15-2)10(18)16-5-4-9(17)19-3;1-8(2)13-9(3)10-5-4-6-11(12)7-10;/h6H,4-5,14H2,1-3H3,(H,16,18);4-7H,3H2,1-2H3;1H/b8-6-,15-7-;;
InChIKeyMKNPGBSEHOGBLG-MPAIVARXSA-N
MW456.51 g/mol
LogP3.76
Rot. Bonds8

About N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen

N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen (PubChem CID 155718532) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen
PubChem CID155718532
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC NameN-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen
SMILESC/N=C(/C=C(\N)C(C)(F)F)C(=O)NCCC(=O)OC.C=C(N=C(C)C)c1cccc(F)c1.[H][H]
InChIInChI=1S/C11H17F2N3O3.C11H12FN.H2/c1-11(12,13)8(14)6-7(15-2)10(18)16-5-4-9(17)19-3;1-8(2)13-9(3)10-5-4-6-11(12)7-10;/h6H,4-5,14H2,1-3H3,(H,16,18);4-7H,3H2,1-2H3;1H/b8-6-,15-7-;;
InChIKeyMKNPGBSEHOGBLG-MPAIVARXSA-N
XLogP3.76
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen?
The IUPAC name of N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen (CID 155718532) is N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen?
The canonical SMILES for N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen is C/N=C(/C=C(\N)C(C)(F)F)C(=O)NCCC(=O)OC.C=C(N=C(C)C)c1cccc(F)c1.[H][H].
What is the InChIKey of N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen?
The InChIKey is MKNPGBSEHOGBLG-MPAIVARXSA-N. The full InChI is InChI=1S/C11H17F2N3O3.C11H12FN.H2/c1-11(12,13)8(14)6-7(15-2)10(18)16-5-4-9(17)19-3;1-8(2)13-9(3)10-5-4-6-11(12)7-10;/h6H,4-5,14H2,1-3H3,(H,16,18);4-7H,3H2,1-2H3;1H/b8-6-,15-7-;;.
What are the key properties of N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen?
N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen has a molecular weight of 456.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethenyl]propan-2-imine;methyl 3-[[(Z)-4-amino-5,5-difluoro-2-methyliminohex-3-enoyl]amino]propanoate;molecular hydrogen is sourced from PubChem (CID 155718532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).