(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

C12H9F4NO — CID 163371013

IUPAC(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILESO=C1NC[C@]2(CC2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9F4NO/c13-9-4-11(9)5-17-10(18)7-2-1-6(3-8(7)11)12(14,15)16/h1-3,9H,4-5H2,(H,17,18)/t9?,11-/m1/s1
InChIKeySRSAXRXVHJDTQH-HCCKASOXSA-N
MW259.20 g/mol
LogP2.43
Rot. Bonds

About (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 163371013) has the molecular formula C12H9F4NO and a molecular weight of 259.20 g/mol. Its IUPAC name is (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
PubChem CID163371013
Molecular FormulaC12H9F4NO
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
SMILESO=C1NC[C@]2(CC2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9F4NO/c13-9-4-11(9)5-17-10(18)7-2-1-6(3-8(7)11)12(14,15)16/h1-3,9H,4-5H2,(H,17,18)/t9?,11-/m1/s1
InChIKeySRSAXRXVHJDTQH-HCCKASOXSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (CID 163371013) is (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is O=C1NC[C@]2(CC2F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is SRSAXRXVHJDTQH-HCCKASOXSA-N. The full InChI is InChI=1S/C12H9F4NO/c13-9-4-11(9)5-17-10(18)7-2-1-6(3-8(7)11)12(14,15)16/h1-3,9H,4-5H2,(H,17,18)/t9?,11-/m1/s1.
What are the key properties of (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?
(4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 259.20 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-fluoro-6-(trifluoromethyl)spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 163371013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).