1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane

C24H25F3O2 — CID 162661759

IUPAC1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane
SMILESCOc1ccc(-c2c(F)cc(F)c(OC)c2F)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25F3O2/c1-28-20-4-3-16(21-18(25)9-19(26)23(29-2)22(21)27)8-17(20)24-10-13-5-14(11-24)7-15(6-13)12-24/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3
InChIKeyFBXNBVCRSPHOBP-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.26
Rot. Bonds4

About 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane

1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane (PubChem CID 162661759) has the molecular formula C24H25F3O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane.

Molecular Properties

Compound Name1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane
PubChem CID162661759
Molecular FormulaC24H25F3O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane
SMILESCOc1ccc(-c2c(F)cc(F)c(OC)c2F)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25F3O2/c1-28-20-4-3-16(21-18(25)9-19(26)23(29-2)22(21)27)8-17(20)24-10-13-5-14(11-24)7-15(6-13)12-24/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3
InChIKeyFBXNBVCRSPHOBP-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane?
The IUPAC name of 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane (CID 162661759) is 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane.
What is the SMILES notation for 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane?
The canonical SMILES for 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane is COc1ccc(-c2c(F)cc(F)c(OC)c2F)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane?
The InChIKey is FBXNBVCRSPHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O2/c1-28-20-4-3-16(21-18(25)9-19(26)23(29-2)22(21)27)8-17(20)24-10-13-5-14(11-24)7-15(6-13)12-24/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3.
What are the key properties of 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane?
1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane has a molecular weight of 402.46 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane is sourced from PubChem (CID 162661759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).