2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene

C28H23F5O — CID 58756011

IUPAC2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
SMILESCc1cc(C)c(C(F)(F)Oc2ccc3cc(-c4ccc(C)c(C(F)(F)F)c4)ccc3c2)c(C)c1
InChIInChI=1S/C28H23F5O/c1-16-11-18(3)26(19(4)12-16)28(32,33)34-24-10-9-21-13-20(7-8-22(21)14-24)23-6-5-17(2)25(15-23)27(29,30)31/h5-15H,1-4H3
InChIKeyCOFCPKAHBWSBQG-UHFFFAOYSA-N
MW470.48 g/mol
LogP8.89
Rot. Bonds4

About 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene

2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene (PubChem CID 58756011) has the molecular formula C28H23F5O and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene.

Molecular Properties

Compound Name2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
PubChem CID58756011
Molecular FormulaC28H23F5O
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
SMILESCc1cc(C)c(C(F)(F)Oc2ccc3cc(-c4ccc(C)c(C(F)(F)F)c4)ccc3c2)c(C)c1
InChIInChI=1S/C28H23F5O/c1-16-11-18(3)26(19(4)12-16)28(32,33)34-24-10-9-21-13-20(7-8-22(21)14-24)23-6-5-17(2)25(15-23)27(29,30)31/h5-15H,1-4H3
InChIKeyCOFCPKAHBWSBQG-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene?
The IUPAC name of 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene (CID 58756011) is 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene.
What is the SMILES notation for 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene?
The canonical SMILES for 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene is Cc1cc(C)c(C(F)(F)Oc2ccc3cc(-c4ccc(C)c(C(F)(F)F)c4)ccc3c2)c(C)c1.
What is the InChIKey of 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene?
The InChIKey is COFCPKAHBWSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5O/c1-16-11-18(3)26(19(4)12-16)28(32,33)34-24-10-9-21-13-20(7-8-22(21)14-24)23-6-5-17(2)25(15-23)27(29,30)31/h5-15H,1-4H3.
What are the key properties of 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene?
2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene has a molecular weight of 470.48 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene is sourced from PubChem (CID 58756011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).