2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one

C22H30F2O2 — CID 57152651

IUPAC2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one
SMILESCC(C)C[C@@H](C)C(F)(F)C(=O)CCC1CCC(=O)C1Cc1ccccc1
InChIInChI=1S/C22H30F2O2/c1-15(2)13-16(3)22(23,24)21(26)12-10-18-9-11-20(25)19(18)14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3/t16-,18?,19?/m1/s1
InChIKeyXDZNDTABVKEPQG-IPJUCJBFSA-N
MW364.48 g/mol
LogP5.49
Rot. Bonds9

About 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one

2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one (PubChem CID 57152651) has the molecular formula C22H30F2O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one
PubChem CID57152651
Molecular FormulaC22H30F2O2
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one
SMILESCC(C)C[C@@H](C)C(F)(F)C(=O)CCC1CCC(=O)C1Cc1ccccc1
InChIInChI=1S/C22H30F2O2/c1-15(2)13-16(3)22(23,24)21(26)12-10-18-9-11-20(25)19(18)14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3/t16-,18?,19?/m1/s1
InChIKeyXDZNDTABVKEPQG-IPJUCJBFSA-N
XLogP5.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one?
The IUPAC name of 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one (CID 57152651) is 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one.
What is the SMILES notation for 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one?
The canonical SMILES for 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one is CC(C)C[C@@H](C)C(F)(F)C(=O)CCC1CCC(=O)C1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one?
The InChIKey is XDZNDTABVKEPQG-IPJUCJBFSA-N. The full InChI is InChI=1S/C22H30F2O2/c1-15(2)13-16(3)22(23,24)21(26)12-10-18-9-11-20(25)19(18)14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3/t16-,18?,19?/m1/s1.
What are the key properties of 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one?
2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one has a molecular weight of 364.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(5R)-4,4-difluoro-5,7-dimethyl-3-oxooctyl]cyclopentan-1-one is sourced from PubChem (CID 57152651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).