[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone

C13H19F2NO — CID 100633380

IUPAC[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO/c14-13(15)5-7-16(8-6-13)12(17)11-9-3-1-2-4-10(9)11/h9-11H,1-8H2/t9-,10-/m0/s1
InChIKeyKXYSIZNLCWFLBM-UWVGGRQHSA-N
MW243.30 g/mol
LogP2.68
Rot. Bonds1

About [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone

[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 100633380) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID100633380
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1[C@H]2CCCC[C@H]12)N1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO/c14-13(15)5-7-16(8-6-13)12(17)11-9-3-1-2-4-10(9)11/h9-11H,1-8H2/t9-,10-/m0/s1
InChIKeyKXYSIZNLCWFLBM-UWVGGRQHSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 100633380) is [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(C1[C@H]2CCCC[C@H]12)N1CCC(F)(F)CC1.
What is the InChIKey of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is KXYSIZNLCWFLBM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19F2NO/c14-13(15)5-7-16(8-6-13)12(17)11-9-3-1-2-4-10(9)11/h9-11H,1-8H2/t9-,10-/m0/s1.
What are the key properties of [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone?
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 243.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-7-bicyclo[4.1.0]heptanyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 100633380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).