4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane

C18H33F2NO — CID 169289987

IUPAC4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane
SMILESCC(C)OCC1(CN2CCCC(C(C)(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C18H33F2NO/c1-14(2)22-13-17(8-9-17)11-21-10-6-7-15(16(3,4)5)18(19,20)12-21/h14-15H,6-13H2,1-5H3
InChIKeyJLBDFJSQKWLRKR-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.59
Rot. Bonds5

About 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane

4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane (PubChem CID 169289987) has the molecular formula C18H33F2NO and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane.

Molecular Properties

Compound Name4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane
PubChem CID169289987
Molecular FormulaC18H33F2NO
Molecular Weight317.46 g/mol
Exact Mass317.25
IUPAC Name4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane
SMILESCC(C)OCC1(CN2CCCC(C(C)(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C18H33F2NO/c1-14(2)22-13-17(8-9-17)11-21-10-6-7-15(16(3,4)5)18(19,20)12-21/h14-15H,6-13H2,1-5H3
InChIKeyJLBDFJSQKWLRKR-UHFFFAOYSA-N
XLogP4.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane?
The IUPAC name of 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane (CID 169289987) is 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane.
What is the SMILES notation for 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane?
The canonical SMILES for 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane is CC(C)OCC1(CN2CCCC(C(C)(C)C)C(F)(F)C2)CC1.
What is the InChIKey of 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane?
The InChIKey is JLBDFJSQKWLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO/c1-14(2)22-13-17(8-9-17)11-21-10-6-7-15(16(3,4)5)18(19,20)12-21/h14-15H,6-13H2,1-5H3.
What are the key properties of 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane?
4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane has a molecular weight of 317.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane is sourced from PubChem (CID 169289987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).