4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one

C12H13F2NO — CID 164878038

IUPAC4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NCC2(F)F
InChIInChI=1S/C12H13F2NO/c1-7(2)8-3-4-10-9(5-8)11(16)15-6-12(10,13)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyFYEZPRNLULSJQY-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.65
Rot. Bonds1

About 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one

4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one (PubChem CID 164878038) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one
PubChem CID164878038
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NCC2(F)F
InChIInChI=1S/C12H13F2NO/c1-7(2)8-3-4-10-9(5-8)11(16)15-6-12(10,13)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyFYEZPRNLULSJQY-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-dimethyl-6-propan-2-yl-2H-inden-1-one
CID 79837737
(4S)-4-ethyl-7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 59191690
6-propan-2-ylspiro[2H-indene-3,1'-cyclopropane]-1-one
CID 83753374
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
3,3-difluoro-5-propan-2-yl-1H-indol-2-one
CID 119054250
2,8-di(propan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 59610696
3-amino-6-propan-2-yl-2,3-dihydroisoindol-1-one
CID 163815026
4,4-dimethyl-2-(methylamino)-7-propan-2-yl-2,3-dihydronaphthalen-1-one
CID 84632031
4,4-difluoro-7-propan-2-yl-2,3-dihydrothiochromene
CID 176666386
ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
CID 164902233
2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one
CID 82024141
6-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717751

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one (CID 164878038) is 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one is CC(C)c1ccc2c(c1)C(=O)NCC2(F)F.
What is the InChIKey of 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The InChIKey is FYEZPRNLULSJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-7(2)8-3-4-10-9(5-8)11(16)15-6-12(10,13)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one has a molecular weight of 225.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-propan-2-yl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 164878038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).