(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

C12H8F5NO — CID 169212115

IUPAC(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILESO=C1NCC2(C[C@H]2F)c2c1ccc(C(F)(F)F)c2F
InChIInChI=1S/C12H8F5NO/c13-7-3-11(7)4-18-10(19)5-1-2-6(12(15,16)17)9(14)8(5)11/h1-2,7H,3-4H2,(H,18,19)/t7-,11?/m1/s1
InChIKeyGCQBJVGZARHPRA-DKSCNQEISA-N
MW277.19 g/mol
LogP2.57
Rot. Bonds

About (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 169212115) has the molecular formula C12H8F5NO and a molecular weight of 277.19 g/mol. Its IUPAC name is (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
PubChem CID169212115
Molecular FormulaC12H8F5NO
Molecular Weight277.19 g/mol
Exact Mass277.05
IUPAC Name(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILESO=C1NCC2(C[C@H]2F)c2c1ccc(C(F)(F)F)c2F
InChIInChI=1S/C12H8F5NO/c13-7-3-11(7)4-18-10(19)5-1-2-6(12(15,16)17)9(14)8(5)11/h1-2,7H,3-4H2,(H,18,19)/t7-,11?/m1/s1
InChIKeyGCQBJVGZARHPRA-DKSCNQEISA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (CID 169212115) is (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is O=C1NCC2(C[C@H]2F)c2c1ccc(C(F)(F)F)c2F.
What is the InChIKey of (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is GCQBJVGZARHPRA-DKSCNQEISA-N. The full InChI is InChI=1S/C12H8F5NO/c13-7-3-11(7)4-18-10(19)5-1-2-6(12(15,16)17)9(14)8(5)11/h1-2,7H,3-4H2,(H,18,19)/t7-,11?/m1/s1.
What are the key properties of (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
(2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 277.19 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R)-2',5-difluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 169212115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).