1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine

C16H22FN5O — CID 71066626

IUPAC1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
SMILESC/C=C(\C=NC(C)N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C16H22FN5O/c1-4-12(10-20-11(2)18)13-5-7-14(8-6-13)16(23-3)15(9-17)21-22-19/h4-8,10-11,15-16H,9,18H2,1-3H3/b12-4+,20-10?/t11?,15-,16-/m1/s1
InChIKeyDGTIENVSTWPTRL-YGGWXNSMSA-N
MW319.38 g/mol
LogP3.80
Rot. Bonds8

About 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine

1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine (PubChem CID 71066626) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine.

Molecular Properties

Compound Name1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
PubChem CID71066626
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
SMILESC/C=C(\C=NC(C)N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C16H22FN5O/c1-4-12(10-20-11(2)18)13-5-7-14(8-6-13)16(23-3)15(9-17)21-22-19/h4-8,10-11,15-16H,9,18H2,1-3H3/b12-4+,20-10?/t11?,15-,16-/m1/s1
InChIKeyDGTIENVSTWPTRL-YGGWXNSMSA-N
XLogP3.80
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine?
The IUPAC name of 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine (CID 71066626) is 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine.
What is the SMILES notation for 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine?
The canonical SMILES for 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine is C/C=C(\C=NC(C)N)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine?
The InChIKey is DGTIENVSTWPTRL-YGGWXNSMSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-4-12(10-20-11(2)18)13-5-7-14(8-6-13)16(23-3)15(9-17)21-22-19/h4-8,10-11,15-16H,9,18H2,1-3H3/b12-4+,20-10?/t11?,15-,16-/m1/s1.
What are the key properties of 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine?
1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine has a molecular weight of 319.38 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine is sourced from PubChem (CID 71066626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).