tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride

C28H50ClF4N3O5 — CID 158570916

IUPACtert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC(F)(F)CC1.Cl.FC1(F)CCCNCC1
InChIInChI=1S/C11H19F2NO2.C11H19NO3.C6H11F2N.ClH/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;7-6(8)2-1-4-9-5-3-6;/h4-8H2,1-3H3;4-8H2,1-3H3;9H,1-5H2;1H
InChIKeyBYXYMYSUOVXLDB-UHFFFAOYSA-N
MW620.17 g/mol
LogP6.84
Rot. Bonds

About tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride

tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride (PubChem CID 158570916) has the molecular formula C28H50ClF4N3O5 and a molecular weight of 620.17 g/mol. Its IUPAC name is tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
PubChem CID158570916
Molecular FormulaC28H50ClF4N3O5
Molecular Weight620.17 g/mol
Exact Mass619.34
IUPAC Nametert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC(F)(F)CC1.Cl.FC1(F)CCCNCC1
InChIInChI=1S/C11H19F2NO2.C11H19NO3.C6H11F2N.ClH/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;7-6(8)2-1-4-9-5-3-6;/h4-8H2,1-3H3;4-8H2,1-3H3;9H,1-5H2;1H
InChIKeyBYXYMYSUOVXLDB-UHFFFAOYSA-N
XLogP6.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride?
The IUPAC name of tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride (CID 158570916) is tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride.
What is the SMILES notation for tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride?
The canonical SMILES for tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride is CC(C)(C)OC(=O)N1CCCC(=O)CC1.CC(C)(C)OC(=O)N1CCCC(F)(F)CC1.Cl.FC1(F)CCCNCC1.
What is the InChIKey of tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride?
The InChIKey is BYXYMYSUOVXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2.C11H19NO3.C6H11F2N.ClH/c1-10(2,3)16-9(15)14-7-4-5-11(12,13)6-8-14;1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12;7-6(8)2-1-4-9-5-3-6;/h4-8H2,1-3H3;4-8H2,1-3H3;9H,1-5H2;1H.
What are the key properties of tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride?
tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride has a molecular weight of 620.17 g/mol, XLogP of 6.84, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride is sourced from PubChem (CID 158570916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).