1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene

C16H22F3N3O2 — CID 118399547

IUPAC1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene
SMILESCCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1F
InChIInChI=1S/C16H22F3N3O2/c1-4-5-10-24-13(15(18)19)14(23-3)16(2,21-22-20)11-8-6-7-9-12(11)17/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyPWPPTSXHDALJQI-OFQRWUPVSA-N
MW345.37 g/mol
LogP4.82
Rot. Bonds10

About 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene

1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene (PubChem CID 118399547) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene
PubChem CID118399547
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene
SMILESCCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1F
InChIInChI=1S/C16H22F3N3O2/c1-4-5-10-24-13(15(18)19)14(23-3)16(2,21-22-20)11-8-6-7-9-12(11)17/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,16+/m0/s1
InChIKeyPWPPTSXHDALJQI-OFQRWUPVSA-N
XLogP4.82
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene (CID 118399547) is 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene is CCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1F.
What is the InChIKey of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene?
The InChIKey is PWPPTSXHDALJQI-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-4-5-10-24-13(15(18)19)14(23-3)16(2,21-22-20)11-8-6-7-9-12(11)17/h6-9,13-15H,4-5,10H2,1-3H3/t13-,14-,16+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene?
1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene has a molecular weight of 345.37 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 118399547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).