1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene

C50H32F12O2 — CID 139055092

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene
SMILESCOc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1.COc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/2C25H16F6O/c2*1-32-20-10-8-15(9-11-20)21-6-2-4-16-5-3-7-22(23(16)21)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h2*2-14H,1H3
InChIKeyFBFOGAOUUNZNSF-UHFFFAOYSA-N
MW892.78 g/mol
LogP16.44
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene

1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene (PubChem CID 139055092) has the molecular formula C50H32F12O2 and a molecular weight of 892.78 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene
PubChem CID139055092
Molecular FormulaC50H32F12O2
Molecular Weight892.78 g/mol
Exact Mass892.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene
SMILESCOc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1.COc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/2C25H16F6O/c2*1-32-20-10-8-15(9-11-20)21-6-2-4-16-5-3-7-22(23(16)21)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h2*2-14H,1H3
InChIKeyFBFOGAOUUNZNSF-UHFFFAOYSA-N
XLogP16.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.78
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene (CID 139055092) is 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene is COc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1.COc1ccc(-c2cccc3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene?
The InChIKey is FBFOGAOUUNZNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16F6O/c2*1-32-20-10-8-15(9-11-20)21-6-2-4-16-5-3-7-22(23(16)21)17-12-18(24(26,27)28)14-19(13-17)25(29,30)31/h2*2-14H,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene?
1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene has a molecular weight of 892.78 g/mol, XLogP of 16.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene is sourced from PubChem (CID 139055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).