1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane

C19H37F2N3O2 — CID 118907353

IUPAC1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane
SMILESCCC(C)(C)OCCC(C)(C)OCC(C)(C)C(F)(F)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C19H37F2N3O2/c1-10-17(6,7)25-12-11-18(8,9)26-14-16(4,5)19(20,21)15(2,3)13-23-24-22/h10-14H2,1-9H3
InChIKeyZCOMNNRVJJUOIJ-UHFFFAOYSA-N
MW377.52 g/mol
LogP6.37
Rot. Bonds12

About 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane

1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane (PubChem CID 118907353) has the molecular formula C19H37F2N3O2 and a molecular weight of 377.52 g/mol. Its IUPAC name is 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane.

Molecular Properties

Compound Name1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane
PubChem CID118907353
Molecular FormulaC19H37F2N3O2
Molecular Weight377.52 g/mol
Exact Mass377.29
IUPAC Name1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane
SMILESCCC(C)(C)OCCC(C)(C)OCC(C)(C)C(F)(F)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C19H37F2N3O2/c1-10-17(6,7)25-12-11-18(8,9)26-14-16(4,5)19(20,21)15(2,3)13-23-24-22/h10-14H2,1-9H3
InChIKeyZCOMNNRVJJUOIJ-UHFFFAOYSA-N
XLogP6.37
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
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 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane?
The IUPAC name of 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane (CID 118907353) is 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane.
What is the SMILES notation for 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane?
The canonical SMILES for 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane is CCC(C)(C)OCCC(C)(C)OCC(C)(C)C(F)(F)C(C)(C)CN=[N+]=[N-].
What is the InChIKey of 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane?
The InChIKey is ZCOMNNRVJJUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F2N3O2/c1-10-17(6,7)25-12-11-18(8,9)26-14-16(4,5)19(20,21)15(2,3)13-23-24-22/h10-14H2,1-9H3.
What are the key properties of 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane?
1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane has a molecular weight of 377.52 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3,3-difluoro-2,2,4,4-tetramethyl-5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxypentane is sourced from PubChem (CID 118907353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).