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

C17H25F2N3O2 — CID 90147184

IUPAC1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene
SMILESCCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1C
InChIInChI=1S/C17H25F2N3O2/c1-5-6-11-24-14(16(18)19)15(23-4)17(3,21-22-20)13-10-8-7-9-12(13)2/h7-10,14-16H,5-6,11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyMCBYOJJMPDUJOP-YQQAZPJKSA-N
MW341.40 g/mol
LogP4.99
Rot. Bonds10

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

1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene (PubChem CID 90147184) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene
PubChem CID90147184
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene
SMILESCCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1C
InChIInChI=1S/C17H25F2N3O2/c1-5-6-11-24-14(16(18)19)15(23-4)17(3,21-22-20)13-10-8-7-9-12(13)2/h7-10,14-16H,5-6,11H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyMCBYOJJMPDUJOP-YQQAZPJKSA-N
XLogP4.99
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.99
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-methylbenzene?
The IUPAC name of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene (CID 90147184) is 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene is CCCCO[C@H](C(F)F)[C@H](OC)[C@](C)(N=[N+]=[N-])c1ccccc1C.
What is the InChIKey of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene?
The InChIKey is MCBYOJJMPDUJOP-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-5-6-11-24-14(16(18)19)15(23-4)17(3,21-22-20)13-10-8-7-9-12(13)2/h7-10,14-16H,5-6,11H2,1-4H3/t14-,15-,17+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene?
1-[(2R,3R,4S)-2-azido-4-butoxy-5,5-difluoro-3-methoxypentan-2-yl]-2-methylbenzene has a molecular weight of 341.40 g/mol, XLogP of 4.99, 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-methylbenzene is sourced from PubChem (CID 90147184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).