(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one

C12H10F2O — CID 121003045

IUPAC(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@]2(c3cc(F)cc(F)c3)C[C@H]12
InChIInChI=1S/C12H10F2O/c13-8-3-7(4-9(14)5-8)12-2-1-11(15)10(12)6-12/h3-5,10H,1-2,6H2/t10-,12-/m1/s1
InChIKeyJXPHJARTNNNVQB-ZYHUDNBSSA-N
MW208.21 g/mol
LogP2.59
Rot. Bonds1

About (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one

(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one (PubChem CID 121003045) has the molecular formula C12H10F2O and a molecular weight of 208.21 g/mol. Its IUPAC name is (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one
PubChem CID121003045
Molecular FormulaC12H10F2O
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@]2(c3cc(F)cc(F)c3)C[C@H]12
InChIInChI=1S/C12H10F2O/c13-8-3-7(4-9(14)5-8)12-2-1-11(15)10(12)6-12/h3-5,10H,1-2,6H2/t10-,12-/m1/s1
InChIKeyJXPHJARTNNNVQB-ZYHUDNBSSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one (CID 121003045) is (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one is O=C1CC[C@]2(c3cc(F)cc(F)c3)C[C@H]12.
What is the InChIKey of (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one?
The InChIKey is JXPHJARTNNNVQB-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H10F2O/c13-8-3-7(4-9(14)5-8)12-2-1-11(15)10(12)6-12/h3-5,10H,1-2,6H2/t10-,12-/m1/s1.
What are the key properties of (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one?
(1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one has a molecular weight of 208.21 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(3,5-difluorophenyl)bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 121003045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).