[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H20F6O2 — CID 138973751

IUPAC[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)[C@@H]1OC(c2ccc(C(F)(F)F)cc2)=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H20F6O2/c25-23(26,27)17-9-5-14(6-10-17)20-13-16-3-1-2-4-19(16)22(32-20)21(31)15-7-11-18(12-8-15)24(28,29)30/h5-13,16,19,22H,1-4H2/t16-,19+,22+/m0/s1
InChIKeyTZQOZYMKEZUXFW-DKZVUGQWSA-N
MW454.41 g/mol
LogP7.15
Rot. Bonds3

About [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 138973751) has the molecular formula C24H20F6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID138973751
Molecular FormulaC24H20F6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)[C@@H]1OC(c2ccc(C(F)(F)F)cc2)=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H20F6O2/c25-23(26,27)17-9-5-14(6-10-17)20-13-16-3-1-2-4-19(16)22(32-20)21(31)15-7-11-18(12-8-15)24(28,29)30/h5-13,16,19,22H,1-4H2/t16-,19+,22+/m0/s1
InChIKeyTZQOZYMKEZUXFW-DKZVUGQWSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

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3-(4-fluorophenyl)-1H-benzo[g]isochromene-5,10-dione
CID 100933544
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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 138973751) is [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1OC(c2ccc(C(F)(F)F)cc2)=C[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is TZQOZYMKEZUXFW-DKZVUGQWSA-N. The full InChI is InChI=1S/C24H20F6O2/c25-23(26,27)17-9-5-14(6-10-17)20-13-16-3-1-2-4-19(16)22(32-20)21(31)15-7-11-18(12-8-15)24(28,29)30/h5-13,16,19,22H,1-4H2/t16-,19+,22+/m0/s1.
What are the key properties of [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 454.41 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aR)-3-[4-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-isochromen-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 138973751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).