6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one

C13H15F2NO — CID 59216469

IUPAC6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2C=C(C3(C(F)F)CC3)C=CC12
InChIInChI=1S/C13H15F2NO/c14-12(15)13(4-5-13)9-1-2-10-8(7-9)3-6-16-11(10)17/h1-2,7-8,10,12H,3-6H2,(H,16,17)
InChIKeyIZZOGLPGXPAWBH-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.28
Rot. Bonds2

About 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one

6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one (PubChem CID 59216469) has the molecular formula C13H15F2NO and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
PubChem CID59216469
Molecular FormulaC13H15F2NO
Molecular Weight239.27 g/mol
Exact Mass239.11
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2C=C(C3(C(F)F)CC3)C=CC12
InChIInChI=1S/C13H15F2NO/c14-12(15)13(4-5-13)9-1-2-10-8(7-9)3-6-16-11(10)17/h1-2,7-8,10,12H,3-6H2,(H,16,17)
InChIKeyIZZOGLPGXPAWBH-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one (CID 59216469) is 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2C=C(C3(C(F)F)CC3)C=CC12.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is IZZOGLPGXPAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c14-12(15)13(4-5-13)9-1-2-10-8(7-9)3-6-16-11(10)17/h1-2,7-8,10,12H,3-6H2,(H,16,17).
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 239.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 59216469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).