1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane

C24H24ClF3O — CID 162646238

IUPAC1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H24ClF3O/c1-29-22-5-3-18(17-2-4-21(25)19(9-17)24(26,27)28)10-20(22)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3
InChIKeySNXBOHRLLHCHAA-UHFFFAOYSA-N
MW420.90 g/mol
LogP7.50
Rot. Bonds3

About 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane (PubChem CID 162646238) has the molecular formula C24H24ClF3O and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane
PubChem CID162646238
Molecular FormulaC24H24ClF3O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H24ClF3O/c1-29-22-5-3-18(17-2-4-21(25)19(9-17)24(26,27)28)10-20(22)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3
InChIKeySNXBOHRLLHCHAA-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane?
The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane (CID 162646238) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane.
What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane?
The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane is COc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane?
The InChIKey is SNXBOHRLLHCHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3O/c1-29-22-5-3-18(17-2-4-21(25)19(9-17)24(26,27)28)10-20(22)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3.
What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane?
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane has a molecular weight of 420.90 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane is sourced from PubChem (CID 162646238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).