2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole

C13H16FN5O — CID 71066549

IUPAC2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole
SMILESCO[C@H](c1ccc(C2=NCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H16FN5O/c1-20-12(11(8-14)18-19-15)9-2-4-10(5-3-9)13-16-6-7-17-13/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyPPJZFBHLCCSBKJ-VXGBXAGGSA-N
MW277.30 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole

2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole (PubChem CID 71066549) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole
PubChem CID71066549
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole
SMILESCO[C@H](c1ccc(C2=NCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H16FN5O/c1-20-12(11(8-14)18-19-15)9-2-4-10(5-3-9)13-16-6-7-17-13/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyPPJZFBHLCCSBKJ-VXGBXAGGSA-N
XLogP2.37
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.37
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Imidazoline, 2-(alpha-ethoxybenzyl)-5-methyl-
CID 36385
4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]benzenecarboximidamide
CID 59155010
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,2,3,6-tetrahydropyridine
CID 59155039
1-[[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]methyl]piperazine
CID 71066428
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrrolidine
CID 71066520
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 71066546
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methyl-4,5-dihydroimidazole
CID 71066561
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-5-(methoxymethyl)-3H-1,2,4-triazole
CID 118859396
3-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136619250
1-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-amine
CID 142457056
4-(2-Amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide
CID 143418400
3-Fluoro-1-methoxy-1-(4-pyrrolidin-2-ylphenyl)propan-2-amine
CID 145467311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole (CID 71066549) is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole is CO[C@H](c1ccc(C2=NCCN2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole?
The InChIKey is PPJZFBHLCCSBKJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-20-12(11(8-14)18-19-15)9-2-4-10(5-3-9)13-16-6-7-17-13/h2-5,11-12H,6-8H2,1H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole?
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole has a molecular weight of 277.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 71066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).