1,1-difluoro-7-propan-2-ylnaphthalen-2-one

C13H12F2O — CID 167331477

IUPAC1,1-difluoro-7-propan-2-ylnaphthalen-2-one
SMILESCC(C)c1ccc2c(c1)C(F)(F)C(=O)C=C2
InChIInChI=1S/C13H12F2O/c1-8(2)10-4-3-9-5-6-12(16)13(14,15)11(9)7-10/h3-8H,1-2H3
InChIKeyMHALWULYSAPOFM-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.50
Rot. Bonds1

About 1,1-difluoro-7-propan-2-ylnaphthalen-2-one

1,1-difluoro-7-propan-2-ylnaphthalen-2-one (PubChem CID 167331477) has the molecular formula C13H12F2O and a molecular weight of 222.23 g/mol. Its IUPAC name is 1,1-difluoro-7-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name1,1-difluoro-7-propan-2-ylnaphthalen-2-one
PubChem CID167331477
Molecular FormulaC13H12F2O
Molecular Weight222.23 g/mol
Exact Mass222.09
IUPAC Name1,1-difluoro-7-propan-2-ylnaphthalen-2-one
SMILESCC(C)c1ccc2c(c1)C(F)(F)C(=O)C=C2
InChIInChI=1S/C13H12F2O/c1-8(2)10-4-3-9-5-6-12(16)13(14,15)11(9)7-10/h3-8H,1-2H3
InChIKeyMHALWULYSAPOFM-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-7-propan-2-ylnaphthalen-2-one?
The IUPAC name of 1,1-difluoro-7-propan-2-ylnaphthalen-2-one (CID 167331477) is 1,1-difluoro-7-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for 1,1-difluoro-7-propan-2-ylnaphthalen-2-one?
The canonical SMILES for 1,1-difluoro-7-propan-2-ylnaphthalen-2-one is CC(C)c1ccc2c(c1)C(F)(F)C(=O)C=C2.
What is the InChIKey of 1,1-difluoro-7-propan-2-ylnaphthalen-2-one?
The InChIKey is MHALWULYSAPOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O/c1-8(2)10-4-3-9-5-6-12(16)13(14,15)11(9)7-10/h3-8H,1-2H3.
What are the key properties of 1,1-difluoro-7-propan-2-ylnaphthalen-2-one?
1,1-difluoro-7-propan-2-ylnaphthalen-2-one has a molecular weight of 222.23 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-7-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 167331477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).