7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C14H21F2NO2 — CID 130351615

IUPAC7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(NC3CCC3)CC(F)(F)C(C)CC12
InChIInChI=1S/C14H21F2NO2/c1-8-6-11-9(2)19-12(18)13(11,7-14(8,15)16)17-10-4-3-5-10/h8-11,17H,3-7H2,1-2H3
InChIKeyCBDKGVKEKBGSMK-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.49
Rot. Bonds2

About 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 130351615) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID130351615
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Name7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1OC(=O)C2(NC3CCC3)CC(F)(F)C(C)CC12
InChIInChI=1S/C14H21F2NO2/c1-8-6-11-9(2)19-12(18)13(11,7-14(8,15)16)17-10-4-3-5-10/h8-11,17H,3-7H2,1-2H3
InChIKeyCBDKGVKEKBGSMK-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 130351615) is 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is CC1OC(=O)C2(NC3CCC3)CC(F)(F)C(C)CC12.
What is the InChIKey of 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is CBDKGVKEKBGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-8-6-11-9(2)19-12(18)13(11,7-14(8,15)16)17-10-4-3-5-10/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 273.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(cyclobutylamino)-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130351615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).