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

C11H12FN7O — CID 118859406

IUPAC5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole
SMILESCO[C@H](c1ccc(-c2nn[nH]n2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN7O/c1-20-10(9(6-12)14-17-13)7-2-4-8(5-3-7)11-15-18-19-16-11/h2-5,9-10H,6H2,1H3,(H,15,16,18,19)/t9-,10-/m1/s1
InChIKeyMSUYBPMTROFZEQ-NXEZZACHSA-N
MW277.26 g/mol
LogP2.20
Rot. Bonds6

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

5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole (PubChem CID 118859406) has the molecular formula C11H12FN7O and a molecular weight of 277.26 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole
PubChem CID118859406
Molecular FormulaC11H12FN7O
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole
SMILESCO[C@H](c1ccc(-c2nn[nH]n2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C11H12FN7O/c1-20-10(9(6-12)14-17-13)7-2-4-8(5-3-7)11-15-18-19-16-11/h2-5,9-10H,6H2,1H3,(H,15,16,18,19)/t9-,10-/m1/s1
InChIKeyMSUYBPMTROFZEQ-NXEZZACHSA-N
XLogP2.20
TPSA112.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole (CID 118859406) is 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole is CO[C@H](c1ccc(-c2nn[nH]n2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole?
The InChIKey is MSUYBPMTROFZEQ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12FN7O/c1-20-10(9(6-12)14-17-13)7-2-4-8(5-3-7)11-15-18-19-16-11/h2-5,9-10H,6H2,1H3,(H,15,16,18,19)/t9-,10-/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole?
5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole has a molecular weight of 277.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 118859406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).