(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene

C24H20F4O — CID 56653576

IUPAC(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc([C@@H]2c3ccccc3CC[C@H]2c2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C24H20F4O/c1-29-18-10-6-16(7-11-18)23-19-5-3-2-4-15(19)8-12-20(23)21-14-17(24(26,27)28)9-13-22(21)25/h2-7,9-11,13-14,20,23H,8,12H2,1H3/t20-,23+/m0/s1
InChIKeyZGPIJUPMFAAUBM-NZQKXSOJSA-N
MW400.42 g/mol
LogP6.72
Rot. Bonds3

About (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene

(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 56653576) has the molecular formula C24H20F4O and a molecular weight of 400.42 g/mol. Its IUPAC name is (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID56653576
Molecular FormulaC24H20F4O
Molecular Weight400.42 g/mol
Exact Mass400.15
IUPAC Name(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc([C@@H]2c3ccccc3CC[C@H]2c2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C24H20F4O/c1-29-18-10-6-16(7-11-18)23-19-5-3-2-4-15(19)8-12-20(23)21-14-17(24(26,27)28)9-13-22(21)25/h2-7,9-11,13-14,20,23H,8,12H2,1H3/t20-,23+/m0/s1
InChIKeyZGPIJUPMFAAUBM-NZQKXSOJSA-N
XLogP6.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene (CID 56653576) is (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene is COc1ccc([C@@H]2c3ccccc3CC[C@H]2c2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZGPIJUPMFAAUBM-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H20F4O/c1-29-18-10-6-16(7-11-18)23-19-5-3-2-4-15(19)8-12-20(23)21-14-17(24(26,27)28)9-13-22(21)25/h2-7,9-11,13-14,20,23H,8,12H2,1H3/t20-,23+/m0/s1.
What are the key properties of (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
(1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 400.42 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 56653576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).