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

C17H18FN3O2 — CID 59155104

IUPAC[4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol
SMILESCO[C@H](c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H18FN3O2/c1-23-17(16(10-18)20-21-19)15-8-6-14(7-9-15)13-4-2-12(11-22)3-5-13/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyMSLZMLRSFHECDS-IAGOWNOFSA-N
MW315.35 g/mol
LogP4.18
Rot. Bonds7

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

[4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol (PubChem CID 59155104) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol
PubChem CID59155104
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name[4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol
SMILESCO[C@H](c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C17H18FN3O2/c1-23-17(16(10-18)20-21-19)15-8-6-14(7-9-15)13-4-2-12(11-22)3-5-13/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyMSLZMLRSFHECDS-IAGOWNOFSA-N
XLogP4.18
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol?
The IUPAC name of [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol (CID 59155104) is [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol is CO[C@H](c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol?
The InChIKey is MSLZMLRSFHECDS-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-17(16(10-18)20-21-19)15-8-6-14(7-9-15)13-4-2-12(11-22)3-5-13/h2-9,16-17,22H,10-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol?
[4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol has a molecular weight of 315.35 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]phenyl]methanol is sourced from PubChem (CID 59155104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).