2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone

C16H23F2NO2 — CID 170555192

IUPAC2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone
SMILESC=C1CC2C(CC1C(F)(F)C(=O)N1CCOCC1)C2(C)C
InChIInChI=1S/C16H23F2NO2/c1-10-8-12-13(15(12,2)3)9-11(10)16(17,18)14(20)19-4-6-21-7-5-19/h11-13H,1,4-9H2,2-3H3
InChIKeyUNQIOILTHKTPQR-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.72
Rot. Bonds2

About 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone

2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone (PubChem CID 170555192) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone
PubChem CID170555192
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone
SMILESC=C1CC2C(CC1C(F)(F)C(=O)N1CCOCC1)C2(C)C
InChIInChI=1S/C16H23F2NO2/c1-10-8-12-13(15(12,2)3)9-11(10)16(17,18)14(20)19-4-6-21-7-5-19/h11-13H,1,4-9H2,2-3H3
InChIKeyUNQIOILTHKTPQR-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone?
The IUPAC name of 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone (CID 170555192) is 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone is C=C1CC2C(CC1C(F)(F)C(=O)N1CCOCC1)C2(C)C.
What is the InChIKey of 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone?
The InChIKey is UNQIOILTHKTPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-10-8-12-13(15(12,2)3)9-11(10)16(17,18)14(20)19-4-6-21-7-5-19/h11-13H,1,4-9H2,2-3H3.
What are the key properties of 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone?
2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone has a molecular weight of 299.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl)-2,2-difluoro-1-morpholin-4-ylethanone is sourced from PubChem (CID 170555192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).